LPCVD Furnace Model Manual

July 22, 2004 10:25 am Release
4.0
LPCVD Furnace Model Manual
CHEMKIN® Software
RD01400-C01-009-001
July 2004
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Literature Citation for CHEMKIN:

CHEMKIN 4.0 should be cited as:
R. J. Kee, F. M. Rupley, J. A. Miller, M. E. Coltrin, J. F. Grcar, E. Meeks, H. K. Moffat, A. E. Lutz, G. Dixon-Lewis, M. D. Smooke, J. Warnatz,
G. H. Evans, R. S. Larson, R. E. Mitchell, L. R. Petzold, W. C. Reynolds, M. Caracotsios, W. E. Stewart, P. Glarborg, C. Wang, O. Adigun, W. G. Houf,
C. P. Chou, S. F. Miller, P. Ho, and D. J. Young, CHEMKIN Release 4.0, Reaction Design, Inc., San Diego, CA (2004).
CHEMKIN 4.0
Contents
Table of Contents
1 Introduction..................................................................................................................................................................9
1.1 Organization of the Manual ........................................................................................................................10
2 Mechanics of Running the LPCVD Models ........................................................................................................11

2.1 LAUNCHING THE LPCVD MODELS FROM THE User Interface ...................................................................12
2.1.1 LPCVD Thermal Analyzer .........................................................................................................13
2.1.2 LPCVD Furnace Reactor Model...............................................................................................14
2.2 Post-processing the Solution Files............................................................................................................15
2.2.1 Tecplot Options...........................................................................................................................16
3 LPCVD Thermal Analyzer Keyword Input ...........................................................................................................17

3.1 Keyword Syntax and Rules ........................................................................................................................17
3.2 Specify the Grid............................................................................................................................................19
3.3 Specify the Reactor .....................................................................................................................................21
3.4 Specify the Initial Conditions......................................................................................................................30
3.5 Specify the Heater Conditions ...................................................................................................................31
3.6 Specify the End Cap Conditions................................................................................................................32
3.7 Specify the Thermocouple Locations .......................................................................................................34
3.8 Solve the Model ...........................................................................................................................................34
3.9 Specify the Solver Controls........................................................................................................................35
3.9.1 Specify the TWOPNT Controls....................................................................................................35
3.9.2 Specify the DASSL Controls.......................................................................................................39
3.10 Output Files...................................................................................................................................................40
3.10.1 Diagnostic Output File ...............................................................................................................40
3.10.2 Temperature Profile for LPCVD Furnace Model ...................................................................40
4 LPCVD Furnace Model Keyword Input ................................................................................................................41

4.1 Keyword Syntax and Rules ........................................................................................................................41
4.2 CHEMKIN Initialization...................................................................................................................................43
4.3 Get a Model ..................................................................................................................................................44
4.3.1 Specify the Geometry ................................................................................................................44
4.3.2 Specify an Injector......................................................................................................................46
4.3.3 Specify the Grid ..........................................................................................................................47
4.3.4 Specify the Guess ......................................................................................................................50
4.3.5 Specify the Operating Conditions ............................................................................................51
4.3.6 Specify the Material Properties ................................................................................................53
4.4 Solve the Problem .......................................................................................................................................54
RD01400-C01-009-001 3 © 2004 Reaction Design

CHEMKIN 4.0 Table of Contents
4.5 Output Instructions.......................................................................................................................................59

4.5.1 Print the Solution ........................................................................................................................59
4.5.2 Print Deposition Uniformity .......................................................................................................59
4.5.3 Plot the Solution..........................................................................................................................60
4.6 Write/Destroy the Model .............................................................................................................................61
5 LPCVD Thermal Analyzer Sample ........................................................................................................................63

5.1 Model Input ...................................................................................................................................................63
5.2 Model Results...............................................................................................................................................65
6 LPCVD Furnace Model Sample .............................................................................................................................71

6.1 Model Input ...................................................................................................................................................71
6.2 Model Results...............................................................................................................................................73
7 LPCVD Thermal Analyzer Equations ...................................................................................................................79

7.1 Reactor Model ..............................................................................................................................................79
7.2 Thermocouple Model...................................................................................................................................86
8 LPCVD Furnace Model Equations ........................................................................................................................89

8.1 Governing Equations...................................................................................................................................90
8.2 TRANSPORT Options .....................................................................................................................................91
8.3 Boundary Conditions ...................................................................................................................................93
8.4 Numerical Solution.......................................................................................................................................95
8.4.1 Discrete Equations .....................................................................................................................95
8.4.2 Grid Description ........................................................................................................................101
8.4.3 Numerical Solver ......................................................................................................................105
Index ..........................................................................................................................................................................107
© 2004 Reaction Design 4 RD01400-C01-009-001

CHEMKIN 4.0
Tables
List of Tables
3-1 Summary of Rules for Keywords ...................................................................................................................................18
3-2 SPECIFY THE GRID Keyword Phrases........................................................................................................................19
3-3 SPECIFY THE REACTOR Keyword Phrases ...............................................................................................................21
3-4 SPECIFY THE INITIAL CONDITIONS Keyword Phrases .............................................................................................30
3-5 SPECIFY THE HEATER CONDITIONS Keyword Phrases ..........................................................................................31
3-6 SPECIFY THE END CAP CONDITIONS Keyword Phrases .........................................................................................33
3-7 SPECIFY THE THERMOCOUPLE LOCATIONS Keyword Phrases ............................................................................34
3-8 SOLVE THE MODEL Keyword Phrases .......................................................................................................................34
3-9 SPECIFY THE TWOPNT CONTROLS Keyword Phrases ............................................................................................35
3-10 SPECIFY THE DASSL CONTROLS Keyword Phrases ................................................................................................39
4-1 Major Keyword Blocks for the LPCVD Furnace Model..................................................................................................41
4-2 Summary of Rules for Keywords ...................................................................................................................................42
4-3 CHEMKIN INITIALIZATION Keyword Phrases .............................................................................................................43
4-4 GET A MODEL Keyword Phrases.................................................................................................................................44
4-5 SPECIFY THE GEOMETRY Keyword Phrases ............................................................................................................44
4-6 SPECIFY THE INJECTOR Keyword Phrases...............................................................................................................46
4-7 SPECIFY THE GRID Keyword Phrases........................................................................................................................47
4-8 SPECIFY THE GUESS Keyword Phrases ....................................................................................................................50
4-9 SPECIFY THE OPERATING CONDITIONS Keyword Phrases ....................................................................................51
4-10 SPECIFY THE MATERIAL PROPERTIES Keyword Phrases ......................................................................................53
4-11 SOLVE THE PROBLEM Keyword Phrases ..................................................................................................................54

CHEMKIN 4.0 List of Tables
4-12 PRINT THE SOLUTION Keyword Phrases ...................................................................................................................59
4-13 PRINT DEPOSITION UNIFORMITY Keyword Phrases ................................................................................................59
4-14 PLOT THE SOLUTION Keyword Phrases ....................................................................................................................60
4-15 WRITE/DESTROY THE MODEL Keyword Phrases .....................................................................................................61
8-1 Approximate integrals for conservation of species mass equation ...............................................................................99

CHEMKIN 4.0
Figures
List of Figures
1-1 Schematic of a Multiwafer LPCVD Reactor, with the Important Dimensions Indicated ..................................................9
2-1 Utilities—Low Pressure CVD Thermal Analysis ............................................................................................................13
2-2 Utilities—Low Pressure CVD Furnace ..........................................................................................................................14
3-1 Schematic of the LPCVD reactor and some of the input parameters ...........................................................................19
3-2 Definition of input parameters for the model included in the SPECIFY THE REACTOR keyword block ......................21
4-1 Sample Temperature File ..............................................................................................................................................52
5-1 Thermal Analyzer Input File for the Sample Problem....................................................................................................64
5-2 LPCVD Multiwafer Furnace—Calculated Temperatures in the Wafer-load Region vs. Position ..................................66
5-3 LPCVD Multiwafer Furnace—Calculated Temperatures in the Entrance Region vs. Axial Position .............................66
5-4 Part of Thermal Analyzer Output File for the Sample Problem .....................................................................................67
6-1 LPCVD Furnace Model Sample Input File (ovend.inp) .................................................................................................72
6-2 LPCVD Multiwafer Furnace—Gas Temperatures vs. Position ......................................................................................73
6-3 LPCVD Multiwafer Furnace—Surface Temperatures vs. Position ................................................................................73
6-4 LPCVD Multiwafer Furnace—Silane Mole Fractions vs. Position .................................................................................74
6-5 LPCVD Multiwafer Furnace—Silylene Mole Fractions vs. Position ..............................................................................74
6-6 LPCVD Multiwafer Furnace—Deposition Rates on Wafers ..........................................................................................75
6-7 LPCVD Multiwafer Furnace—Deposition Rates vs. Radial Position at Various Axial Positions ...................................75
7-1 Schematic of multi-wafer reactor ...................................................................................................................................80
7-2 Schematic of model layout for multi-wafer reactor ........................................................................................................81
8-1 A typical control volume ................................................................................................................................................97
8-2 A control volume cross section with coordinates for grid points and boundaries ..........................................................97

CHEMKIN 4.0 List of Figures
8-3 Typical division of an LPCVD reactor into control volumes ...........................................................................................98
8-4 Radial grid points for 20 cm diameter wafers chosen with default grid parameters ....................................................102
8-5 Axial grid points for a typical LPCVD reactor ..............................................................................................................103
8-6 Minimal configuration and normal wafer load for the LPCVD Furnace Model ............................................................105

CHEMKIN 4.0
1 Introduction
Chemical vapor deposition (CVD) is a chemical process used for the deposition of
thin films in the semiconductor and related materials industries. A common design
used for the deposition of such films is the multi-wafer low-pressure batch furnace,
shown schematically in Figure 1-1. In these reactors, up to several hundred silicon
wafers are stacked concentrically and processed in a single batch run. These low-
pressure CVD (LPCVD) reactors are thus well suited to large-scale wafer production.
Originally, these "workhorses" of the silicon microelectronics industry had horizontal
racks of wafers, but modern tools have a vertical orientation that reduces the
“footprint” of the reactor on the factory floor.
Figure 1-1 Schematic of a Multiwafer LPCVD Reactor, with the Important Dimensions Indicated

CHEMKIN 4.0 Chapter 1: Introduction
Computer simulation is an important tool in the development of equipment and

processes for CVD. The CHEMKIN LPCVD Furnace Model and Thermal Analyzer
provide accurate simulation of these multi-wafer LPCVD reactors, allowing users to
specify the process chemistry, reactor dimensions, flow rates, pressures,
temperatures, wafer quantities and wafer sizes. The original derivation of the Furnace
Model governing equations has been described by Houf, et al.1 Based on this work,
the CHEMKIN LPCVD Furnace Model and Thermal Analyzer treat a cylindrically
symmetric reactor tube and large numbers of evenly spaced wafers operating at
relatively low pressures.
The LPCVD Thermal Analyzer performs a detailed heat-transfer analysis of the batch-
furnace geometry, including user-specified radiant lamp locations and estimation of
thermocouple measurements under a given set of operating conditions, which can be
transient or steady-state. As a result, the LPCVD Thermal Analyzer predicts a
temperature map of the furnace, indicating temperature uniformity across the load
and along each wafer. This temperature profile information can then be used as input
to the LPCVD Furnace Model. The LPCVD Furnace Model includes detailed gas and
surface kinetics to predict the film deposition uniformity for the wafers and the wafer
stack. The LPCVD Furnace Model can also be used independently of the LPCVD
Thermal Analyzer using a known or uniform temperature profile.
1.1 Organization of the Manual

Chapter 2 of this manual provides instruction on the mechanics of using the LPCVD
Models through the CHEMKIN User Interface, including post-processing options.
Chapter 3 and Chapter 4 describe the keyword phrases used for input in setting up an
LPCVD simulation. Chapter 5 and Chapter 6 discuss a sample problem involving the
deposition of silicon from silane, including both Thermal Analyzer and Furnace input
and results. The LPCVD models are set up according to user-provided keyword
phrases and, in this document, such keyword phrases are indicated by the use of a
Courier font. Chapter 7 and Chapter 8 describe the governing equations and the
numerical solution methods for the LPCVD Thermal Analyzer and Furnace Models.
A global list of nomenclature used in the CHEMKIN software is available in the CHEMKIN
Theory Manual.
1.W. G. Houf, J. F. Grcar and W. G. Breiland, "A Model for Low Pressure Chemical Vapor Depo-
sition in a Hot-Wall Tubular Reactor," Journal of Material Science and Engineering, B17:163-171,
1993.

CHEMKIN 4.0
2 Mechanics of Running the LPCVD Models

The steps required to execute the LPCVD Furnace and Thermal Analyzer Models
from the CHEMKIN 4.0 User Interface are described in Section 2.1. The LPCVD
Thermal Analyzer model can be employed to generate a temperature map that can be
used as input to the LPCVD Furnace Model. Alternatively, the LPCVD Furnace model
can assume isothermal conditions or user-specified temperature profiles within the
Furnace.
To solve an LPCVD Furnace Model problem, the user must first pre-process a
Chemistry Set. Chemistry Set data files are described in both Getting Started with
CHEMKIN and the CHEMKIN Input Manual. The LPCVD Furnace Model requires a
Chemistry Set that includes surface kinetics and gas transport properties, as well as
gas-phase kinetics and thermodynamic data. Once the Chemistry Set has been
successfully processed, the LPCVD Furnace Model will read input from the LPCVD
Furnace input file, which must contain the user-specified keyword phrases (as
described in Chapter 4) that define the reactor geometry and process conditions. The
keyword phrases within the input file are used to specify the thermal conditions in the
furnace including the option to read a temperature-map file generated by the LPCVD
Thermal Analyzer.
Once the simulation is complete, the graphical CHEMKIN Post-processor can be

launched from the CHEMKIN User Interface to graphically view the solution data. For
more information about the CHEMKIN User Interface or Post-processor, please see
Getting Started with CHEMKIN.
In addition to the Chemistry Set definition and the LPCVD Furnace reactor-model
input, there is a provision for the LPCVD Furnace Model to begin its solution from a
previously computed solution. This is especially important in cases where getting an
initial solution takes a significant amount of time or effort. In such cases, a previously
stored solution is read via the READ A MODEL keyword phrase, as described in
Chapter 4. It can often be more efficient to perform simulations beginning from such

CHEMKIN 4.0 Chapter 2: Mechanics of Running the LPCVD Models
previously solved reactor models and deposition predictions. For a series of related
simulations, a model should be defined once and stored with predictions for some
nominal operating conditions. Subsequent LPCVD Furnace Model sessions would
read the saved model and change it as needed. The application produces standard
output (e.g. ovend.out) as well as files formatted for plotting with the CHEMKIN Post-
processor and, alternatively, Tecplot.2
2.1 Launching the LPCVD Models from the User Interface

The LPCVD Furnace Reactor and Thermal Analyzer Models are accessed through
the Utility menu in the CHEMKIN User Interface. These models operate independently
of other Reactor Models in the CHEMKIN suite, and cannot be linked through the
Diagram View or accessed through the Project Tree/Reactor Palette View. Definition
and pre-processing of the Chemistry Set for use in the LPCVD Furnace Model is
accomplished through the Utility menu’s Run Chemistry Set Pre-processor option.
2.Tecplot User’s Manual, Amtec Engineering, Inc., Bellevue, Washington, 2001, Ver. 9, Rev. 2., pp.
61-94.

Chapter 2: Mechanics of Running the LPCVD Models LPCVD Furnace Model Manual
2.1.1 LPCVD Thermal Analyzer

The LPCVD Thermal Analyzer performs a thermal analysis of a low pressure CVD
batch-wafer (horizontal or vertical) furnace. To complete the analysis through the
CHEMKIN User Interface, use the following steps:
1. Select the Utility > Run LPCVD Thermal Analysis Utility... menu option. The
Low Pressure CVD Thermal Analysis tab of the Utilities panel will appear (see
Figure 2-1).
Figure 2-1 Utilities—Low Pressure CVD Thermal Analysis
2. Use the Working Dir field to specify a working directory, either by selecting an
option from the pull-down menu, or browsing to another directory on your
computer’s hard disk.
3. Use the Input File field to specify a LPCVD Thermal Analyzer input file, either
by selecting a previously selected file from the pull-down menu, by browsing to
an existing file, or by using the editor button to create or modify a file. The
content of this file is described in Chapter 3.
4. The Output File and Solution File fields are automatically populated based
on the Input File field. To change these file names, edit the corresponding text
boxes or select an option from the pull-down menus.
5. Use the Run Thermal Analysis button to execute the Thermal Analysis utility.
6. Use the View Results button to examine the diagnostic output file created
during the run.
7. Use the Run Post-Processor button to launch the graphical Post-processor
and visualize the solution results (see Section 2.2 for details).

The CHEMKIN User Interface does not currently assist in the creation of the LPCVD Thermal
Analyzer input file. To create this input file you will need to use a text editor.
2.1.2 LPCVD Furnace Reactor Model

The LPCVD Furnace Reactor Model simulates the chemical vapor deposition process
in a low pressure CVD furnace with a given set of thermal conditions. These thermal
conditions can be specified directly or by reference to a profile file generated by the
LPCVD Thermal Analyzer. Before running the LPCVD Furnace model, you will need
to define an appropriate Chemistry Set (Utility > Run Chemistry Set Pre-processor)
that includes the gas-phase reactions and surface reactions that take place in the
CVD process, as well as the transport parameters used to define gas-species
transport properties. Details on how to define a Chemistry Set are included in Getting
Started with CHEMKIN.
To perform an LPCVD Furnace Reactor simulation run, complete the following steps:
1. Select the Utility > Run LPCVD Furnace Application... menu option. The
Low Pressure CVD Furnace tab of the Utilities panel will appear (see
Figure 2-2).
Figure 2-2 Utilities—Low Pressure CVD Furnace
2. Use the Working Dir field to specify a working directory, either by selecting an
option from the pull-down menu, or browsing to another directory on your
computer.

Chapter 2: Mechanics of Running the LPCVD Models LPCVD Furnace Model Manual
3. Use the Chemistry Set field to specify a pre-defined Chemistry Set, either by
selecting an option from the pull-down menu, or browsing to an existing file on
your computer.
4. Use the Input File field to specify a LPCVD Furnace Reactor input file, either
by selecting a previously selected file from the pull-down menu, by browsing to
an existing file, or by using the editor button to create or modify a file. The
content of this file is described in Chapter 4.
5. The Output File and Solution File fields are automatically populated based
on the Input File field. To change these file names, edit the corresponding text
boxes or select an option from the pull-down menus.
6. Use the Run LPCVD Furnace button to execute the LPCVD Furnace
application.
7. Use the View Results button to examine the diagnostic output file created
during the run.
8. Use the Run Post-Processor button to launch the Graphical Post-processor
and visualize the solution results (see Section 2.2 for details).
The CHEMKIN User Interface does not currently assist in the creation of the LPCVD Furnace
Reactor input file. To create this input file you will need to use a text editor.
2.2 Post-processing the Solution Files

The graphical CHEMKIN Post-processor provides a means for quick visualization of
results from the LPCVD Furnace Model. Launched from the CHEMKIN User Interface,
the graphical Post-processor will automatically read in the solution data from the XML
Solution File (XMLdata.zip) in the working directory. Alternatively, the Post-processor
may be launched independently and a solution file may be opened from within the
Post-processor. The user may open one or more solution files in the Post-processor
and may also import external data for comparisons with the simulation results. In
addition, the Post-processor can be used to export all of the solution data into
comma-, tab-, or space-delimited text for further analysis with other software
packages. For more information on the Post-processor, please see Getting Started
with CHEMKIN.

2.2.1 Tecplot Options

LPCVD Furnace Model provides an auxiliary ASCII output file that is formatted to
allow easy access by the graphical post-processing software, Tecplot.2, p. 12
Section 4.5.3 describes the keyword phrases that will produce these files. Full
example files can be found in the samples\lpcvd_furnace\poly_si_deposition
directory of the CHEMKIN installation.

CHEMKIN 4.0
3 LPCVD Thermal Analyzer Keyword Input
3.1 Keyword Syntax and Rules

The input for the LPCVD Thermal Analyzer is in a keyword phrase format. Keyword
phrases generally are a short description of a required input parameter, followed by a
space, an equals sign, a space, and the alphanumeric value of the parameter. Each
phrase should be on a separate line, although the LPCVD Thermal Analyzer will
ignore extra line breaks and extra spaces between words in the input file. For some
keywords, only the keyword itself is required, while for others, additional information is
required. In many cases, there are default values associated with the variables and in
such cases the keyword need not be included if the default value is acceptable.
For organizational purposes, groups of related keyword phrases are arranged into
blocks. Each input block begins with a block title on a line, followed by lines containing
the required keywords, and terminated with the word END on the last line of the block.
Keyword phrases must be included in the proper block, but within a block, the order of
the keywords may vary. The order in which the keywords are input is unimportant, but
some keywords that appear as lists must be ordered. For example, when entering
information about heaters as a list of labels, heights and temperatures, the label
numbers must correspond to heights in ascending order.

CHEMKIN 4.0 Chapter 3: LPCVD Thermal Analyzer Keyword Input
The details of the keyword blocks and keyword phrases and their use are given in
Section 3.2 through Section 3.8, below. For those keywords that affect control of the
solution through interface with the TWOPNT or DASSL software, the appropriate solver
parameter is stated. An example keyword line is provided for all keywords. The
following list summarizes the rules governing the syntax of the keywords:
Table 3-1 Summary of Rules for Keywords
Rule Description
1 Keyword phrases for the LPCVD Thermal Analyzer are case

insensitive. Keyword phrases need to exactly match the specified
input. Extra spaces are tolerated, but missing spaces are not.
2 Keyword blocks generally need to close with an END statement.
3 When numbers are required as input, they should be given in the

proper format, mostly floating point or “E” format, with a few integers.
The double precision specification is not required. If a double precision
version of the application is being run, the double precision conversion
is done internally.
4 If keywords are repeated, an error message will be generated and the

application will stop.
5 A "comment" line is one that has an exclamation mark (!) as the first
non-blank character. In addition, any input that follows an exclamation
mark on any line is taken as a comment. All input lines, including
comments, are printed to the output.
6 The keyword END must be the last input line.

Chapter 3: LPCVD Thermal Analyzer Keyword Input LPCVD Furnace Model Manual
3.2 Specify the Grid

Table 3-2 SPECIFY THE GRID Keyword Phrases
Keyword Phrase Description
SPECIFY THE GRID Title of keyword block used to specify the number of grid points used in the finite difference
scheme. The axial grid is defined by separating the reactor into three sections defined as
the entrance region, wafer load, and exit region as shown in Figure 3-1. The keywords in
the SPECIFY THE GRID block control the number of grid points used in each region as
well as the number of radial grid points distributed across the wafers. A uniform grid
spacing is used for each region and across wafers. None of the keywords in the block have
defaults; all are required inputs. Requires END statement to close keyword block.
Figure 3-1 Schematic of the LPCVD reactor and some of the input parameters

NUMBER OF WAFERS = Provides the number of wafers in the reactor, which is used as the number of axial grid
points in the wafer load region. The axial spacing between wafers is determined by dividing
the difference between the location of the first and last wafers in the load by the number of
wafers minus one. The positions of the first and last wafers are specified as inputs in the
SPECIFY THE REACTOR keyword block. Part of the SPECIFY THE GRID keyword block.
Example: NUMBER OF WAFERS = 61
Units: None
NUMBER OF RADIAL Provides the number of radial grid points used across each wafer. In addition to radial grid
POINTS ACROSS
points across the wafers, at each wafer’s axial location a radial grid point is placed within
WAFERS =
each of the quartz walls, the heater elements, and the thermal insulation to determine
distinct but radially uniform temperatures for each of these components. Hence, the model
gives the axial variation of separate temperatures for the quartz walls, heaters, and
external insulation. Part of the SPECIFY THE GRID keyword block.
Example: NUMBER OF RADIAL POINTS ACROSS WAFERS = 3
Units: None, but must be given as an integer.
NUMBER OF POINTS IN Provides the number of axial grid points used in the entrance region. Part of the SPECIFY
THE ENTRANCE REGION
THE GRID keyword block.
=
Example: NUMBER OF POINTS IN THE ENTRANCE REGION = 5
NUMBER OF POINTS IN Provides the number of axial grid points used in the exit region. Part of the SPECIFY THE
THE EXIT REGION =
GRID keyword block.
Example: NUMBER OF POINTS IN THE EXIT REGION = 5

3.3 Specify the Reactor

Table 3-3 SPECIFY THE REACTOR Keyword Phrases
SPECIFY THE REACTOR Title of keyword block used to specify the dimensions of the reactor and the material
properties of the components. This is the largest keyword block. The components of the
reactor model that have their dimensions defined in this keyword block are shown in
Figure 3-2. None of the keywords in this block have defaults; all are required inputs.
Requires END statement to close keyword block.
Figure 3-2 Definition of input parameters for the model included in the SPECIFY THE
REACTOR keyword block
HEATER INNER RADIUS Provides the inner radius of the heating elements. Part of the SPECIFY THE REACTOR
=
keyword block.
Example: HEATER INNER RADIUS = 21.0
Units: cm

HEATER OUTER RADIUS Provides the outer radius of the heating elements. Part of the SPECIFY THE REACTOR
=
keyword block.
Example: HEATER OUTER RADIUS = 21.3
Units: cm
TUBE LENGTH = Provides the total length of the reactor tube. Part of the SPECIFY THE REACTOR keyword
block.
Example: TUBE LENGTH = 100.0
Units: cm
INSULATION Provides the thickness of the insulation on the outside of the heaters. The thermal
THICKNESS ON
properties of the insulation covering the heaters and entrance and exit caps are assumed
HEATERS =
to be the same. Part of the SPECIFY THE REACTOR keyword block.
Example: INSULATION THICKNESS ON HEATERS = 8.0
Units: cm
THICKNESS ENTRANCE Provides the thickness of the entrance cap. The thermal properties of the entrance and exit
CAP =
caps are assumed to be identical, as are the thermal properties of the two quartz tubes.
Part of the SPECIFY THE REACTOR keyword block.
Example: THICKNESS ENTRANCE CAP = 3.0
Units: cm
THICKNESS Provides the thickness of the insulation on the entrance cap. Part of the SPECIFY THE
INSULATION ON
REACTOR keyword block.
ENTRANCE CAP =
Example: THICKNESS INSULATION ON ENTRANCE CAP = 0.1
Units: cm
THICKNESS EXIT CAP = Provides the thickness of the exit cap. The thermal properties of the entrance and exit caps
are assumed to be identical, as are the thermal properties of the two quartz tubes. Part of
the SPECIFY THE REACTOR keyword block.
Example: THICKNESS EXIT CAP = 3.0
Units: cm
THICKNESS Provides the thickness of the insulation on the exit cap. Part of the SPECIFY THE
INSULATION ON EXIT
CAP =
Example: THICKNESS INSULATION ON EXIT CAP = 0.1
Units: cm

LOCATION OF FIRST Provides the axial location of the first wafer in the load. This is measured from the entrance
WAFER =
of the inner quartz reactor tube. Part of the SPECIFY THE REACTOR keyword block.
Example: LOCATION OF FIRST WAFER = 30.0
Units: cm
LOCATION OF LAST Provides the axial location of the last wafer in the load. This is measured from the entrance
WAFER =
of the inner quartz reactor tube. Part of the SPECIFY THE REACTOR keyword block.
Example: LOCATION OF LAST WAFER = 90.0
Units: cm
WAFER RADIUS = Provides the radius of the wafers in the load. Part of the SPECIFY THE REACTOR
keyword block.
Example: WAFER RADIUS = 10.0
Units: cm
WAFER THICKNESS = Provides the thickness of each wafer in the load. Part of the SPECIFY THE REACTOR
keyword block.
Example: WAFER THICKNESS = 6.35E-02
Units: cm
EMISS. OF WAFERS = Provides the emissivity of the wafers in the load. The model assumes that the reflectivity of
the (opaque) wafer material is equal to one minus the emissivity. Part of the SPECIFY THE
Example: EMISS. OF WAFERS = 0.70
Units: None
EMISS. OF REACTOR Provides the emissivity of the heaters for the reactor. The model assumes that the
HEATERS =
reflectivity of this opaque material is equal to one minus the emissivity. Part of the
SPECIFY THE REACTOR keyword block.
Example: EMISS. OF REACTOR HEATERS = 0.90
Units: None
EMISS. OF REACTOR Provides the emissivity of the entrance and exit caps. The model assumes that the
ENTRANCE AND EXIT
reflectivity is equal to one minus the emissivity. Part of the SPECIFY THE REACTOR
CAPS =
keyword block.
Example: EMISS. OF REACTOR ENTRANCE AND EXIT CAPS = 0.20
Units: None

EMISS. OF MAIN Provides the emissivity of the outer skin of the main (load) section of the reactor. The
SECTION OUTER SKIN =
model assumes that the reflectivity is equal to one minus the emissivity. Part of the
Example: EMISS. OF MAIN SECTION OUTER SKIN = 0.55
Units: None
EMISS. OF ENTRANCE Provides the emissivity of the outer skin of the entrance section of the reactor. The model
assumes that the reflectivity is equal to one minus the emissivity. Part of the SPECIFY THE
Example: EMISS. OF ENTRANCE SECTION OUTER SKIN = 0.55
Units: None
EMISS. OF EXIT Provides the emissivity of the outer skin of the exit section of the reactor. The model
assumes that the reflectivity is equal to one minus the emissivity. Part of the SPECIFY THE
Example: EMISS. OF EXIT SECTION OUTER SKIN = 0.55
Units: None
MAIN SECTION Provides the convective heat transfer coefficient for the main (load) section of the reactor.
CONVECTIVE HEAT
LOSS COEF. =
Example: MAIN SECTION CONVECTIVE HEAT LOSS COEF. = 6.5E-04
Units: W cm-2 K-1
ENTRANCE SECTION Provides the convective heat transfer coefficient for the entrance section of the reactor.
CONVECTIVE HEAT
LOSS COEF. =
Example: ENTRANCE SECTION CONVECTIVE HEAT LOSS COEF. = 6.5E-04
Units: W cm-2 K-1
EXIT SECTION Provides the convective heat transfer coefficient for the exit section of the reactor. Part of
CONVECTIVE HEAT
LOSS COEF. =
Example: EXIT SECTION CONVECTIVE HEAT LOSS COEF. = 6.5E-04
Units: W cm-2 K-1
ENTRANCE CAP Provides the convective heat transfer coefficient for the entrance cap of the reactor. Part of
CONVECTIVE HEAT
LOSS COEF. =
Example: ENTRANCE CAP CONVECTIVE HEAT LOSS COEF. = 5.8E-04
Units: W cm-2 K-1

EXIT CAP CONVECTIVE Provides the convective heat transfer coefficient for the exit cap of the reactor. Part of the
HEAT LOSS COEF. =
Example: EXIT CAP CONVECTIVE HEAT LOSS COEF. = 7.5E-04
Units: W cm-2 K-1
SPECIFIC HEAT OF Provides the specific heat, or heat capacity, for the wafers in the reactor. Part of the
WAFER MATERIAL =
Example: SPECIFIC HEAT OF WAFER MATERIAL = 0.932
Units: J g-1 K-1
DENSITY OF WAFER Provides the density of the wafer material. Part of the SPECIFY THE REACTOR keyword
MATERIAL =
block.
Example: DENSITY OF WAFER MATERIAL = 2.330
Units: g cm-3
THERMAL Provides the thermal conductivity of the wafer material. Part of the SPECIFY THE
CONDUCTIVITY OF
WAFER MATERIAL =
Example: THERMAL CONDUCTIVITY OF WAFER MATERIAL = 0.369
Units: W cm-1 K-1
SPECIFIC HEAT OF Provides the specific heat, or heat capacity, for the heater material. Part of the SPECIFY
HEATER MATERIAL =
THE REACTOR keyword block.
Example: SPECIFIC HEAT OF HEATER MATERIAL = 0.148
Units: J g-1 K-1
DENSITY OF HEATER Provides the density of the heater material. Part of the SPECIFY THE REACTOR keyword
MATERIAL =
block.
Example: DENSITY OF HEATER MATERIAL = 19.3
Units: g cm-3
THERMAL Provides the thermal conductivity of the heater material. Part of the SPECIFY THE
CONDUCTIVITY OF
HEATER MATERIAL =
Example: THERMAL CONDUCTIVITY OF HEATER MATERIAL = 1.18
Units: W cm-1 K-1
SPECIFIC HEAT OF Provides the specific heat, or heat capacity, of the insulation material. Part of the SPECIFY
INSULATION MATERIAL
=
Example: SPECIFIC HEAT OF INSULATION MATERIAL = 0.96
Units: J g-1 K-1

DENSITY OF Provides the density of the insulation material. Part of the SPECIFY THE REACTOR
INSULATION MATERIAL
keyword block.
=
Example: DENSITY OF INSULATION MATERIAL = 2.65
Units: g cm-3
THERMAL Provides the thermal conductivity for the insulation material. Part of the SPECIFY THE
CONDUCTIVITY OF
INSULATION MATERIAL
= Example: THERMAL CONDUCTIVITY OF INSULATION MATERIAL = 1.0E-02
Units: W cm-1 K-1
SPECIFIC HEAT OF Provides the specific heat, or heat capacity, for the quartz tube material. Part of the
QUARTZ TUBE
MATERIAL =
Example: SPECIFIC HEAT OF QUARTZ TUBE MATERIAL = 1.13
Units: J g-1 K-1
DENSITY OF QUARTZ Provides the density of the quartz tube material. Part of the SPECIFY THE REACTOR
TUBE MATERIAL =
keyword block.
Example: DENSITY OF QUARTZ TUBE MATERIAL = 2.22
Units: g cm-3
THERMAL Provides the thermal conductivity for the quartz tube material. Part of the SPECIFY THE
CONDUCTIVITY OF
QUARTZ TUBE
MATERIAL = Example: THERMAL CONDUCTIVITY OF QUARTZ TUBE MATERIAL = 0.0252
Units: W cm-1 K-1
INNER RADIUS OF FIRST Provides the inner radius of the first (inner) quartz tube. Part of the SPECIFY THE
QUARTZ TUBE =
Example: INNER RADIUS OF FIRST QUARTZ TUBE = 14.5
Units: cm
OUTER RADIUS OF Provides the outer radius of the first (inner) quartz tube. Part of the SPECIFY THE
FIRST QUARTZ TUBE =
Example: OUTER RADIUS OF FIRST QUARTZ TUBE = 15.0
Units: cm
TRANSMITTANCE OF Provides the transmittance of the first (inner) quartz tube. For the semitransparent quartz
FIRST QUARTZ TUBE =
tubes the transmittance, reflectance, and absorptance of each tube must be specified and
add up to one. Otherwise the model prints an error message and terminates execution.
Example: TRANSMITTANCE OF FIRST QUARTZ TUBE = 0.70
Units: None

REFLECTANCE OF Provides the reflectance of the first (inner) quartz tube. For the semitransparent quartz
FIRST QUARTZ TUBE =
Example: REFLECTANCE OF FIRST QUARTZ TUBE = 0.20
Units: None
ABSORPTANCE OF Provides the absorptance of the first (inner) quartz tube. For the semitransparent quartz
FIRST QUARTZ TUBE =
The emittance of the quartz tube is assumed equal to its absorptance. Part of the
Example: ABSORPTANCE OF FIRST QUARTZ TUBE = 0.10
Units: None
INNER RADIUS OF Provides the inner radius of the second (outer) quartz tube. Part of the SPECIFY THE
SECOND QUARTZ TUBE
=
Example: INNER RADIUS OF SECOND QUARTZ TUBE = 16.0
Units: cm
OUTER RADIUS OF Provides the outer radius of the second (outer) quartz tube. Part of the SPECIFY THE
SECOND QUARTZ TUBE
=
Example: OUTER RADIUS OF SECOND QUARTZ TUBE = 16.5
Units: cm
TRANSMITTANCE OF Provides the transmittance of the second (outer) quartz tube. For the semitransparent
SECOND QUARTZ TUBE
quartz tubes the transmittance, reflectance, and absorptance of each tube must be
=
specified and add up to one. Otherwise the model prints an error message and terminates
execution. Part of the SPECIFY THE REACTOR keyword block.
Example: TRANSMITTANCE OF SECOND QUARTZ TUBE = 0.70
Units: None
REFLECTANCE OF Provides the reflectance of the second (outer) quartz tube. For the semitransparent quartz
SECOND QUARTZ TUBE
=
Example: REFLECTANCE OF SECOND QUARTZ TUBE = 0.20
Units: None

ABSORPTANCE OF Provides the absorptance of the second (outer) quartz tube. For the semitransparent
SECOND QUARTZ TUBE
quartz tubes the transmittance, reflectance, and absorptance of each tube must be
=
specified and add up to one. Otherwise the model prints an error message and terminates
execution. The emittance of the quartz tube is assumed equal to its absorptance. Part of
Example: ABSORPTANCE OF SECOND QUARTZ TUBE = 0.10
Units: None
DENSITY ENTRANCE Provides the density of the entrance cap material. Part of the SPECIFY THE REACTOR
CAP MATERIAL =
keyword block.
Example: DENSITY ENTRANCE CAP MATERIAL = 8.0
Units: g cm-3
DENSITY OF EXIT CAP Provides the density of the exit cap material. Part of the SPECIFY THE REACTOR
MATERIAL =
keyword block.
Example: DENSITY OF EXIT CAP MATERIAL = 8.0
Units: g cm-3
DENSITY OF Provides the density of the insulation material on the entrance cap. Part of the SPECIFY
INSULATION ON
ENTRANCE CAP =
Example: DENSITY OF INSULATION ON ENTRANCE CAP = 0.25
Units: g cm-3
DENSITY OF Provides the density of the insulation material on the exit cap. Part of the SPECIFY THE
INSULATION ON EXIT
CAP =
Example: DENSITY OF INSULATION ON EXIT CAP = 0.25
Units: g cm-3
THERMAL Provides thermal conductivity for the entrance cap material. Part of the SPECIFY THE
CONDUCTIVITY OF
ENTRANCE CAP =
Example: THERMAL CONDUCTIVITY OF ENTRANCE CAP = 0.15
Units: W cm-1 K-1
THERMAL Provides thermal conductivity for the exit cap material. Part of the SPECIFY THE
CONDUCTIVITY OF EXIT
CAP =
Example: THERMAL CONDUCTIVITY OF EXIT CAP = 0.15
Units: W cm-1 K-1

THERMAL Provides thermal conductivity for the insulation material for the entrance cap. Part of the
CONDUCTIVITY OF
ENTRANCE CAP
INSULATION = Example: THERMAL CONDUCTIVITY OF ENTRANCE CAP INSULATION = 1.0
Units: W cm-1 K-1
THERMAL Provides thermal conductivity for the insulation material for the exit cap. Part of the
CONDUCTIVITY OF EXIT
CAP INSULATION =
Example: THERMAL CONDUCTIVITY OF EXIT CAP INSULATION = 1.0
Units: W cm-1 K-1
SPECIFIC HEAT OF Provides the specific heat, or heat capacity, for the entrance cap material. Part of the
ENTRANCE CAP =
Example: SPECIFIC HEAT OF ENTRANCE CAP = 0.6
Units: J g-1 K-1
SPECIFIC HEAT OF EXIT Provides the specific heat, or heat capacity, for the exit cap material. Part of the SPECIFY
CAP =
Example: SPECIFIC HEAT OF EXIT CAP = 0.6
Units: J g-1 K-1
SPECIFIC HEAT OF Provides the specific heat, or heat capacity, for the insulation material for the entrance cap.
ENTRANCE CAP
INSULATION =
Example: SPECIFIC HEAT OF ENTRANCE CAP INSULATION = 0.01
Units: J g-1 K-1
SPECIFIC HEAT OF EXIT Provides the specific heat, or heat capacity, for the insulation material for the exit cap. Part
CAP INSULATION =
of the SPECIFY THE REACTOR keyword block.
Example: SPECIFIC HEAT OF EXIT CAP INSULATION = 0.01
Units: J g-1 K-1
EMISS. OF ENTRANCE Provides the emissivity of the outer skin of the entrance cap. The model assumes that the
CAP OUTER SKIN =
Example: EMISS. OF ENTRANCE CAP OUTER SKIN = 0.20
Units: None
EMISS. OF EXIT CAP Provides the emissivity of the outer skin of the exit cap. The model assumes that the
OUTER SKIN =
Example: EMISS. OF EXIT CAP OUTER SKIN = 0.20
Units: None

3.4 Specify the Initial Conditions

Table 3-4 SPECIFY THE INITIAL CONDITIONS Keyword Phrases
SPECIFY THE INITIAL Title of keyword block used to specify the ambient temperature and the temperature of the
CONDITIONS
reactor components at the beginning of the simulation. For steady-state solution, these
temperatures are used as initial guesses, while for transient simulation they are the initial
conditions. Requires END statement to close keyword block.
TEMPERATURE OF Provides the initial temperature of the wafers in the reactor load. Part of the SPECIFY THE
WAFERS =
INITIAL CONDITIONS keyword block.
Example: TEMPERATURE OF WAFERS = 600.0
Units: K
TEMPERATURE OF Provides the initial temperature of the heaters for the reactor. Part of the SPECIFY THE
HEATERS =
Example: TEMPERATURE OF HEATERS = 600.0
Units: K
TEMPERATURE OF Provides the initial temperature of the insulation for the reactor. Part of the SPECIFY THE
INSULATION =
Example: TEMPERATURE OF INSULATION = 400.0
Units: K
TEMPERATURE OF END Provides the initial temperature of the end caps of the reactor. Part of the SPECIFY THE
CAPS =
Example: TEMPERATURE OF END CAPS = 600.0
Units: K
TEMPERATURE OF Provides the initial temperature of the quartz tubes in the reactor. Part of the SPECIFY
QUARTZ =
THE INITIAL CONDITIONS keyword block.
Example: TEMPERATURE OF QUARTZ = 600.0
Units: K
AMBIENT Provides the ambient temperature around the reactor. Part of the SPECIFY THE INITIAL
TEMPERATURE =
CONDITIONS keyword block.
Example: AMBIENT TEMPERATURE = 300.00
Units: K

3.5 Specify the Heater Conditions

The LPCVD Thermal Analyzer allows the heater boundary conditions to be specified
either as heater powers or heater temperatures by using either the SPECIFY THE
HEATER POWERS keyword block or the SPECIFY THE HEATER TEMPERATURES keyword
block. The LPCVD Thermal Analyzer only allows one of these two keyword blocks to
be used in the input. If heater powers are entered, then the model determines the
heater temperatures as part of the solution.
Table 3-5 SPECIFY THE HEATER CONDITIONS Keyword Phrases
SPECIFY THE HEATER Title of keyword block used to specify the powers applied to the heaters as an alternative to
POWERS
specifying heater temperatures using the SPECIFY THE HEATER TEMPERATURES
keyword block. A series of up to 10 heating zones are specified by giving the beginning
axial location, ending axial location, and applied power. The axial locations are given
relative to the entrance of the quartz tube (see Figure 3-2). Heater zone numbers must be
specified in order of increasing z . If this keyword block is used, none of the keywords in
the block have defaults; all are required inputs. Requires END statement to close keyword
block.
ZBEG(#) = Provides the beginning axial location of the specified (# ≤ 10) heating zone in the reactor
relative to the beginning of the quartz tube. Heater zone numbers must be specified in
order of increasing z . Part of the SPECIFY THE HEATER POWERS keyword block.
Example: ZBEG(1) = 38.45
ZBEG(2) = 63.55
Units: cm
ZEND(#) = Provides the ending axial location of the specified (# ≤ 10) heating zone in the reactor
relative to the beginning of the quartz tube. Heater zone numbers must be specified in
order of increasing z . Part of the SPECIFY THE HEATER POWERS keyword block.
Example: ZEND(1) = 63.54
ZEND(2) = 93.34
Units: cm
POWER(#) = Provides the power applied to the specified (# ≤ 10) heating zone in the reactor. Heater
zone numbers must be specified in order of increasing z . Part of the SPECIFY THE
HEATER POWERS keyword block.
Example: POWER(1) = 400.0

POWER(2) = 400.0
Units: W

Table 3-5 SPECIFY THE HEATER CONDITIONS Keyword Phrases
SPECIFY THE HEATER Title of keyword block used to specify the temperatures at certain points in the heaters as
TEMPERATURES
an alternative to specifying heater powers using the SPECIFY THE HEATER POWERS
keyword block. A series of up to 10 temperature points are specified by giving the axial
location and corresponding temperature. Temperature point numbers must be specified in
order of increasing z . The LPCVD Thermal Analyzer uses linear interpolation between the
specified points to determine the heater temperature at grid points. If this keyword block is
used, none of the keywords in the block have defaults; all are required inputs. Requires
END statement to close keyword block.
Z(#) = Provides the axial location of the specified (# ≤ 10) temperature point in the heater, relative
to the beginning of the quartz tube. Temperature point numbers must be specified in order
of increasing z . Part of the SPECIFY THE HEATER TEMPERATURES keyword block.
Example: Z(1) = 38.45
Z(2) = 63.54
Units: cm
T(#) = Provides the temperature at the specified (# ≤ 10) temperature point in the heater.
Temperature point numbers must be specified in order of increasing z . Part of the
SPECIFY THE HEATER TEMPERATURES keyword block.
Example: T(1) = 873.15

T(2) = 873.15
Units: K
3.6 Specify the End Cap Conditions

In some types of reactors the end caps are water cooled and remain essentially at
constant temperature. For these types of reactors the optional SPECIFY THE CAP
TEMPERATURES keyword block can be used to fix the temperatures of the end caps
during a LPCVD Thermal Analyzer simulation. In other types of reactors, the end caps
may be heated to prevent condensation of reactants or byproducts. For these latter

types of reactors, the optional SPECIFY THE CAP POWERS keyword block can be used to
provide the heating power for those parts of the reactor. If cap temperature keywords
are not specified then the unspecified cap temperature is determined from an energy
balance as part of the LPCVD Thermal Analyzer solution.
Table 3-6 SPECIFY THE END CAP CONDITIONS Keyword Phrases
SPECIFY THE CAP Title of an optional keyword block used to specify the temperatures of the reactor end
TEMPERATURES
caps. Used as an alternative to specifying cap powers with the SPECIFY THE CAP
POWERS keyword block. If this keyword block is used, none of the keywords in the block
have defaults; all are required inputs. Requires END statement to close keyword block.
TEMPERATURE OF Provides the temperature at the entrance cap of the reactor. Part of the SPECIFY THE
ENTRANCE CAP =
CAP TEMPERATURES keyword block.
Example: TEMPERATURE OF ENTRANCE CAP = 296.0
Units: K
TEMPERATURE OF EXIT Provides the temperature at the exit cap of the reactor. Part of the SPECIFY THE CAP
CAP =
TEMPERATURES keyword block.
Example: TEMPERATURE OF EXIT CAP = 296.0
Units: K
SPECIFY THE CAP Title of an optional keyword block used to specify the heating power applied to the reactor
POWERS
end caps. Used as an alternative to specifying cap temperatures using the SPECIFY THE
CAP TEMPERATURES keyword block. If this keyword block is used, none of the keywords
in the block have defaults; all are required inputs. Requires END statement to close
keyword block.
POWER TO ENTRANCE Provides the heating power applied to the entrance cap of the reactor. Part of the SPECIFY
CAP =
THE CAP POWERS keyword block.
Example: POWER TO ENTRANCE CAP = 20.0
Units: W
POWER TO EXIT CAP = Provides the heating power applied to the exit cap of the reactor. Part of the SPECIFY THE
CAP POWERS keyword block.
Example: POWER TO EXIT CAP = 20.0
Units: W

3.7 Specify the Thermocouple Locations

Table 3-7 SPECIFY THE THERMOCOUPLE LOCATIONS Keyword Phrases
SPECIFY THE Title of keyword block used to specify the axial locations of thermocouple probes placed
THERMOCOUPLE
between the two quartz tubes. A series of up to 5 thermocouple locations are specified by
LOCATIONS
giving the axial location and corresponding temperature. Thermocouple numbers must be
specified in order of increasing z . Thermocouple locations are restricted to lie at axial
locations somewhere between the first and last wafers. After the LPCVD Thermal Analyzer
computes the steady-state temperature distribution in the reactor it computes the
temperatures of the thermocouples which are included in the output. Requires END
statement to close keyword block.
Z(#) = Provides the axial location of the specified (# ≤ 5) thermocouple relative to the beginning of
the quartz tubes. Thermocouple numbers must be specified in order of increasing z . Part
of the SPECIFY THE THERMOCOUPLE LOCATIONS keyword block.
Example: Z(1) = 8.73

Z(2) = 20.8
Units: cm
3.8 Solve the Model

The LPCVD Thermal Analyzer has two different solution options: steady-state or
transient. TWOPNT is used for obtaining steady state solutions, while DASSL is used for
obtaining transient solutions. The following keywords actually tell the LPCVD Thermal
Analyzer what kind of problem to solve and which solver to use. If both keywords are
included in the input file, the first one encountered will be implemented.
Table 3-8 SOLVE THE MODEL Keyword Phrases
FIND THE STEADY- Solve the for the steady-state. Requires END statement to close keyword block.
STATE SOLUTION
FIND THE TRANSIENT Solve the transient problem. Requires END statement to close keyword block.
SOLUTION

3.9 Specify the Solver Controls

The LPCVD Thermal Analyzer has two solution method options: steady-state or
transient. The solver TWOPNT is used for obtaining steady state solutions. Transient
solutions may be obtained using DASSL. Each solver has a keyword block specifying
the relevant controlling parameters (see Section 3.8).
The solution method is selected using the SOLVE THE MODEL block described in
Section 3.8. Only controls for the solution method selected will be recognized, while
the block for the solution method not selected will be ignored. For each of the solver
controls we provide the name of the corresponding control Keyword in the solver
documentation for convenience,
3.9.1 Specify the TWOPNT Controls

Table 3-9 SPECIFY THE TWOPNT CONTROLS Keyword Phrases
SPECIFY THE TWOPNT Title of keyword block that specifies the controlling parameters for the TWOPNT steady-state
CONTROLS
solution algorithm. TWOPNT uses Newton's method to find a steady-state solution. If this is
not immediately successful, it uses a pseudo-time integration to find good guesses from
which to begin Newton's iteration. Finding a solution may involve a number of iterations
between the two methods. Requires END statement to close keyword block.
INFORMATION Sets level of informational messages printed out about the search for a solution. Choice of
PRINTING DEPTH =
0, 1, 2, or 3. Part of the SPECIFY THE TWOPNT CONTROLS keyword block.
Example: INFORMATION PRINTING DEPTH = 3
Default: 1
TWOPNT: LEVELM
SOLUTION PRINTING Sets level of information printed out about the solution during the search process. Choice
DEPTH =
of 0, 1, 2, or 3. SOLUTION PRINTING DEPTH must be less than or equal to
INFORMATION PRINTING DEPTH. Part of the SPECIFY THE TWOPNT CONTROLS
keyword block.
Example: SOLUTION PRINTING DEPTH = 3
Default: 1
TWOPNT: LEVELD

STEADY STATE Sets the absolute tolerance level used to test for convergence in the Newton iteration.
ABSOLUTE
Typically, this value should be smaller than the maximum mass fraction of any species of
CONVERGENCE TEST =
interest. Part of the SPECIFY THE TWOPNT CONTROLS keyword block.
Example: STEADY STATE ABSOLUTE CONVERGENCE TEST = 1.0E-8
Default: 1.0E-9
TWOPNT: SSABS
STEADY STATE Sets the relative tolerance level used to test for convergence in the Newton iteration.
RELATIVE
Typically this value should be in the range of 10-3 to 10-6 which would provide roughly three
CONVERGENCE TEST =
to six significant digits. Part of the SPECIFY THE TWOPNT CONTROLS keyword block.
Example: STEADY STATE RELATIVE CONVERGENCE TEST = 1.0E-5
Default: 1.0E-6
TWOPNT: SSREL
STEADY STATE Sets the maximum number of Newton steps that can be taken in solving the steady state
JACOBIAN RETIREMENT
problem before a new Jacobian is evaluated. Smaller numbers generally increase the
AGE =
chance of a successful search, while larger numbers reduce computing time. Part of the
SPECIFY THE TWOPNT CONTROLS keyword block.
Example: STEADY STATE JACOBIAN RETIREMENT AGE = 15
Default: 20
TWOPNT: SSAGE
INITIAL NUMBER OF Sets the number of the initial time steps used in time evolutions. If the INITIAL NUMBER
TIME STEPS =
OF TIME STEPS keyword is non-zero, then the LPCVD Thermal Analyzer will take that
number of initial time steps without first attempting a Newton iteration (i.e. searching for a
steady state). Part of the SPECIFY THE TWOPNT CONTROLS keyword block.
Example: INITIAL TIME STEPS = 0
Default: 5
TWOPNT: STEPS0
MAXIMUM TIME STEP Sets the maximum size of the time steps used in time evolutions. The time integration
SIZE =
procedure will not increase the time step above this value. Part of the SPECIFY THE
TWOPNT CONTROLS keyword block.
Example: MAXIMUM TIME STEP SIZE = 1.0
Unit: sec
Default: 100
TWOPNT: TMAX

MINIMUM TIME STEP Sets the minimum size of the time steps used in time evolutions. The time integration
SIZE =
procedure will not decrease the time step below this value. If the solver attempts to
decrease the time step below this value, then the time-stepping procedure fails. Part of the
Example: MINIMUM TIME STEP SIZE = 1.0E-2
Unit: sec
Default: 1.0E-10
TWOPNT: TMIN
INITIAL TIME STEP SIZE Sets the size of the initial time steps used in time evolutions. Part of the SPECIFY THE
=
Example: INITIAL TIME STEP SIZE = 1.0
Unit: sec
Default: 1.0
TWOPNT: STRID0
DIVISOR FOR Sets the factor by which to divide the current time step if time integration procedure fails to
DECREASE OF TIME
converge. Part of the SPECIFY THE TWOPNT CONTROLS keyword block.
STEP SIZE =
Example: DIVISOR FOR DECREASE OF TIME STEP SIZE = 3.0
Default: 4.0
TWOPNT: TDEC
MULTIPLIER FOR Sets the factor by which to multiply the current time step during the time evolution
INCREASE OF TIME
procedure. Part of the SPECIFY THE TWOPNT CONTROLS keyword block.
STEP SIZE =
Example: MULTIPLIER FOR INCREASE OF TIME STEP SIZE = 10.0
Default: 4.0
TWOPNT: TINC
TIME STEPS BEFORE Sets the number of time steps to be taken before the size of the time step is increased by
STEP SIZE INCREASES =
the MULTIPLIER FOR INCREASE OF TIME STEP SIZE. Part of the SPECIFY THE
Example: TIME STEPS BEFORE STEP SIZE INCREASES = 1000
Default: 200
TWOPNT: STEPS2

TIME STEPS AFTER Sets the number of the time steps used in time evolutions after the Newton method fails to
CONVERGENCE
converge. A larger number will somewhat increase the chances that the next attempt to
FAILURE =
find the steady state will succeed, but also requires more computing time. Part of the
Example: TIME STEPS AFTER CONVERGENCE FAILURE = 50
Default: 50
TWOPNT: STEPS1
TIME DEPENDENT Sets the absolute tolerance level used to test for convergence during time stepping. Part of
ABSOLUTE
the SPECIFY THE TWOPNT CONTROLS keyword block.
CONVERGENCE TEST =
Example: TIME DEPENDENT ABSOLUTE CONVERGENCE TEST = 1.0E-9
Default: 1.0E-9
TWOPNT: TDABS
TIME DEPENDENT Sets the relative tolerance level used to test for convergence during time stepping.
RELATIVE
Typically this value should be in the range of 10-3 to 10-6 which would provide roughly three
CONVERGENCE TEST =
to six significant digits. Part of the SPECIFY THE TWOPNT CONTROLS keyword block.
Example: TIME DEPENDENT RELATIVE CONVERGENCE TEST = 1.0E-6
Default: 1.0E-6
TWOPNT: TDREL
TIME DEPENDENT Sets the maximum number of Newton steps that can be taken in time-stepping before a
JACOBIAN RETIREMENT
new Jacobian is evaluated. Smaller numbers generally increase the chance of a
AGE =
successful search, while larger numbers reduce computing time. Part of the SPECIFY THE
Example: TIME DEPENDENT JACOBIAN RETIREMENT AGE = 20
Default: 20
TWOPNT: TDAGE

3.9.2 Specify the DASSL Controls

Table 3-10 SPECIFY THE DASSL CONTROLS Keyword Phrases
SPECIFY THE DASSL Title of keyword block that specifies the controlling parameters for the DASSL solver. The
CONTROLS
LPCVD Thermal Analyzer uses this solver to obtain transient solutions. Requires END
ABSOLUTE ERROR = Sets absolute error tolerance for DASSL. Typically the absolute error should be smaller than
the maximum mass fraction of any species of interest. Part of the SPECIFY THE DASSL
CONTROLS keyword block.
Example: ABSOLUTE ERROR = 1.0E-6
Default: 1.0E-8
DASSL: ATOL
RELATIVE ERROR = Sets relative error tolerance for DASSL. Typically the relative error should be in the range of
10-3 to 10-6, which would provide roughly three to six significant digits. Part of the
SPECIFY THE DASSL CONTROLS keyword block.
Example: RELATIVE ERROR = 1.0E-5
Default: 1.0E-6
DASSL: RTOL
INTEGRATION STOP Sets length of integration time for DASSL. Part of the SPECIFY THE DASSL CONTROLS
TIME =
keyword block.
Example: INTEGRATION STOP TIME = 600.0
Unit: sec
Default: 1800.0
DASSL: TSTOP
TIME INTERVAL FOR Sets length of time interval between successive solution outputs from DASSL. Part of the
OUTPUT =
SPECIFY THE DASSL CONTROLS keyword block.
Example: TIME INTERVAL FOR OUTPUT = 15.0
Unit: sec
Default: 60.0
DASSL: DTIME
MAXIMUM ORDER OF Sets maximum order of integration used by DASSL. Should be an integer less than five.
TIME INTEGRATION =
Part of the SPECIFY THE DASSL CONTROLS keyword block.
Example: MAXIMUM ORDER OF TIME INTEGRATION = 3
Default: 5
DASSL: MAXORD

3.10 Output Files

The LPCVD Thermal Analyzer produces several output files for diagnostics, post-
processing and for use as temperature profiles for the companion application, LPCVD
Furnace Model. Post-processing of the output is described in Chapter 2.
3.10.1 Diagnostic Output File

The name of the main output file is determined by the user during program execution,
but defaults to twafer.out. That file begins with an echo back of the user input. For
steady-state problems, depending on the print level specified, it then may print the
initial guess, some statistics on the solution process, and the steady-state solution.
This would be followed by the calculated thermocouple temperatures, and some
statistics on work space (memory) used. For transient problems, the output file prints
the conditions at time = 0, then prints the solution at the requested time intervals, and
ends with the work space statistics.
3.10.2 Temperature Profile for LPCVD Furnace Model

The LPCVD Thermal Analyzer produces a file named temp.dat that is formatted to be
read by LPCVD Furnace Model as a temperature input file. The temperature file is
formatted input and consists of five parts.
1. A line with (I3) format that gives the number of sample points, m s , that will be
in the temperature profile for the reactor sidewall.
2. m s lines of data, each containing a pair of numbers giving an axial position
and the wall temperature at that point in Kelvin, with (E14.7, 1x, E14.7) format.
The wall positions increase from zero at the "near end" of the reactor and end
at the total length.
3. A line with 2(I3) format that gives the numbers of axial and radial sample
points, m z and m r , that will be in the temperature profiles for the wafers.
4. Lines giving the m z axial positions followed by lines giving the m r radial
positions, with E14.7 format. Axial positions increase from the near-end wafer
to the far-end wafer; radial positions increase from zero to the wafer edge.
5. m r × m z lines of data, each containing a wafer temperature in Kelvin, with
(E14.7) format, corresponding to the positions in Part (4). These temperatures
are ordered with radial position changing most rapidly, i.e. the points
correspond to ( r 1, z 1 ) , ( r 2, z 1 ) , ( r 3, z 1 ) , ( r 1, z 2 ) , ( r 2, z 2 ) , ( r 3, z 2 ) , ( r 1, z 3 ) ,
etc.
See Chapter 4 for more information on how this temperature data is used.

CHEMKIN 4.0
4 LPCVD Furnace Model Keyword Input
4.1 Keyword Syntax and Rules

The input for the LPCVD Furnace Model is in a keyword phrase format. Keyword
phrases generally are a short description of a required input parameter, followed by a
space, an equals sign, a space, and the alphanumeric value of the parameter. Each
phrase should be on a separate line, although the LPCVD Furnace Model will ignore
extra line breaks and extra spaces between words in the input file. For some
keywords, only the keyword itself is required, while for others, additional information is
required. In many cases, there are default values associated with the variables and in
such cases the keyword need not be included if the default value is acceptable.
For organizational purposes, groups of related keyword phrases are arranged into
blocks. Each input block begins with a block title on a line, followed by lines containing
the required keywords , and terminated with the word END on the last line of the block.
The major input blocks, along with their functions, are listed in Table 4-1. The table
also indicates the section of this document that gives a more detailed discussion of
that block, which includes any sub-blocks of keyword phrases. The order of the
keyword blocks in the file is important. Keyword phrases must be included in the
proper block, but within a block or sub-block, the order of the keywords may vary.
Table 4-1 Major Keyword Blocks for the LPCVD Furnace Model
Function Keyword Block(s) See Section
Initialization INITIALIZE CHEMKIN Section 4.2
Get Reactor Model DEFINE A MODEL Section 4.3

CHANGE THE MODEL
READ A MODEL

CHEMKIN 4.0 Chapter 4: LPCVD Furnace Model Keyword Input
Table 4-1 Major Keyword Blocks for the LPCVD Furnace Model
Function Keyword Block(s) See Section
Solve the Problem SOLVE THE MODEL Section 4.4
Ouput Results PLOT THE SOLUTION Section 4.5

PRINT DEPOSITION UNIFORMITY
PRINT THE SOLUTION
Dispose of Model DESTROY THE MODEL Section 4.6
In the case of restarts (i.e. using READ A MODEL) or continuation problems (i.e. using
CHANGE THE MODEL) some of the keywords can be changed. If not changed, they retain
their former values. In each keyword description, we note the default value, if any, and
whether or not it can be changed upon a restart or continuation. Within a block the
order in which the keywords are input is unimportant, but some keywords that appear
as lists must be ordered. For example, when entering an initial temperature profile as
pairs of heights and temperatures, the heights are required to be in ascending order.
For those keywords that affect control of the solution through interface with the
TWOPNT software, the corresponding TWOPNT parameter is stated. An example
keyword line is provided for all keywords.
A summary of the rules governing the syntax of the keywords are listed below:
Rule Description
1 Keyword phrases for the LPCVD Furnace Model are case insensitive. Keyword
phrases need to exactly match the specified input. Extra spaces are tolerated,
but missing spaces are not.
2 Keyword blocks generally need to close with an END statement.
3 “Quoted character strings” are treated as single words with significant spaces.
Spaces will not be dropped from such strings, and these strings can not
continue on other lines. These strings are intended to be used as names, for
example as the name of an injector.
4 When numbers are required as input, they should be given in the proper
format, mostly floating point or E format, with a few integers. The double
precision specification is not required. If a double precision version of the
application is being run, the double precision conversion is done internally.
5 When gas-phase species names are required as input, they must appear
exactly as they were specified in the GAS-PHASE KINETICS input. When surface
or bulk species names are required as input, they must appear exactly as they
were specified in the SURFACE KINETICS input.

Chapter 4: LPCVD Furnace Model Keyword Input LPCVD Furnace Model Manual
Rule Description
6 If keywords are repeated or conflict, then the last-read values are used. For
example if the same keyword is encountered twice, the data with the last one
read is accepted.
7 A "comment" line is one that has an exclamation mark (!) as the first non-blank
character. Any input that follows an exclamation mark on any line is taken as a
comment. All input lines, including comments, are printed to the output.
8 The keyword END must be the last input line.
4.2 CHEMKIN Initialization

Table 4-3 CHEMKIN INITIALIZATION Keyword Phrases
INITIALIZE CHEMKIN Title of keyword block that provides the names of the linking files created by the GAS-PHASE
KINETICS, SURFACE KINETICS and TRANSPORT Pre-processors. The default is for the files to
be in the directory where it runs, but more complete path names can be used. This
keyword block can appear only once, at the beginning of the input file. The LPCVD
Furnace Model initializes GAS-PHASE KINETICS only once, so changing the chemistry
requires that the reactor model must be saved and the LPCVD Furnace Model be restarted
with different GAS-PHASE KINETICS linking files. Requires END statement to close keyword
block.
GAS KINETICS Provides name of the linking file with the gas-phase chemistry. Part of the INITIALIZE
DATAFILE =
CHEMKIN keyword block.
Example: GAS KINETICS DATAFILE = SIH4GAS.asc
Default: chem.asc
GAS TRANSPORT Provides name of the linking file with the transport data. Part of the INITIALIZE CHEMKIN
DATAFILE =
keyword block.
Example: GAS TRANSPORT DATAFILE = mytran.asc
Default: tran.asc
SURFACE KINETICS Provides name of the linking file with the surface chemistry. Part of the INITIALIZE
DATAFILE =
CHEMKIN keyword block.
Example: SURFACE KINETICS DATAFILE = SIH4SURF.asc
Default: surf.asc

4.3 Get a Model

Table 4-4 GET A MODEL Keyword Phrases
DEFINE A MODEL Title of keyword block that provides information on the reactor being simulated. Consists of
a series of keyword sub-blocks that define the reactor parameters and operating
conditions. May include any of the keyword sub-blocks described in Section 4.3.1 through
Section 4.3.6 below. Requires END statement to close keyword block.
CHANGE A MODEL Title of keyword block that changes reactor parameters or operating conditions from a
previously defined or read model. May include any of the keyword blocks described in
Section 4.3.2 and Section 4.3.4 through Section 4.3.6 below. Generally parameters for
operating conditions can be changed, but parameters that define the reactor geometry
cannot. Requires END statement to close keyword block.
READ A MODEL Title of keyword block that indicates that a previously solved model should be read in and
used to as a starting point for the current simulation. Requires END statement to close
keyword block.
FILE NAME = Provides file name for previously saved model. Part of the READ A MODEL keyword
block.
Example: FILE NAME = polysi.dat
Default: ovend.dat
4.3.1 Specify the Geometry

Table 4-5 SPECIFY THE GEOMETRY Keyword Phrases
SPECIFY THE Title of keyword sub-block that defines the reactor geometry. Part of the DEFINE A
GEOMETRY
MODEL keyword block. Requires END statement to close keyword sub-block.
NEAR END WAFER Provides the position of the first wafer in the reactor. Distances are measured from the
POSITION =
near end of the reactor to the far end, which is defined as the end where gases flow out of
the reactor. The total number of wafers combined with the wafer spacing must exactly
agree with the positions of first and last wafers. Part of the SPECIFY THE GEOMETRY
keyword sub-block.
Example: NEAR END WAFER POSITION = 12.5
Units: cm
Default: None, this is a required input.

FAR END WAFER Provides the position of the last wafer in the reactor. Distances are measured from the near
POSITION =
end of the reactor to the far end, which is defined as the end where gases flow out of the
reactor. The total number of wafers combined with the wafer spacing must exactly agree
with the positions of first and last wafers. Part of the SPECIFY THE GEOMETRY keyword
sub-block.
Example: FAR END WAFER POSITION = 83.26
Units: cm
NUMBER OF WAFERS = Provides the number of wafers in the reactor. The total number of wafers combined with
the wafer spacing must exactly agree with the positions of first and last wafers. Part of the
SPECIFY THE GEOMETRY keyword sub-block.
Example: NUMBER OF WAFERS = 200
OVEN LENGTH = Provides the length of the reactor, which is also the position of the far end of the reactor.
Part of the SPECIFY THE GEOMETRY keyword sub-block.
Example: OVEN LENGTH = 120.0
Units: cm
OVEN RADIUS = Provides the radius of the reactor. Part of the SPECIFY THE GEOMETRY keyword sub-
block.
Example: OVEN RADIUS = 11.0
Units: cm
WAFER RADIUS = Provides the radius of the wafers. Part of the SPECIFY THE GEOMETRY keyword sub-
block.
Example: WAFER RADIUS = 7.62
Units: cm

WAFER SPACING = Provides the spacing of the wafers. The total number of wafers combined with the wafer
spacing must exactly agree with the positions of first and last wafers. Wafer positions and
spacings are defined with respect to their centers, so wafers with a thickness of 0.06 cm
and a spacing of 1 cm actually have a 0.94 cm gap between them. Part of the SPECIFY
THE GEOMETRY keyword sub-block.
Example: WAFER SPACING = 0.3556
Units: cm
WAFER THICKNESS = Provides the thickness of the wafers. Wafer positions and spacings are defined with
respect to their centers, so wafers with a thickness of 0.06 cm and a spacing of 1 cm
actually have a 0.94 cm gap between them. Part of the SPECIFY THE GEOMETRY
keyword sub-block.
Example: WAFER THICKNESS = 0.067
Units: cm
Default: 0.06
4.3.2 Specify an Injector

Table 4-6 SPECIFY THE INJECTOR Keyword Phrases
SPECIFY AN INJECTOR Title of keyword sub-block that defines a gas injector. The keyword sub-block is repeated
for each gas injection point in the reactor. Injected gases have specified compositions, flow
rates and temperatures. Part of the DEFINE A MODEL or CHANGE THE MODEL keyword
blocks. Except for the names of the injectors and the number of injectors, all parameters
may be altered when using CHANGE THE MODEL. Requires END statement to close
keyword sub-block.
NAME = Provides the name of a gas injector. Names can be of varying length, but must be unique.
Long names with embedded blanks must be quoted. The name must be included when
CHANGE THE MODEL is used, even though it cannot be changed at that point. Part of the
SPECIFY AN INJECTOR keyword sub-block.
Example: NAME = 1
NAME = "first silane injector"
Units: None

Table 4-6 SPECIFY THE INJECTOR Keyword Phrases
FLOW RATE = Provides the gas flow rate of the injector. An injector can be turned off when using
CHANGE THE MODEL by putting the flow rate to zero, but at least one injector must have
a positive flow rate. Part of the SPECIFY AN INJECTOR keyword sub-block.
Example: FLOW RATE = 200.0
Units: sccm
POSITION = Provides the axial position of the gas injector. Distances are measured from the near end
of the reactor. Two or more injectors may share the same axial position, but two injectors at
separate points close together may cause problems. Part of the SPECIFY AN INJECTOR
keyword sub-block.
Example: POSITION = 0.0
Units: cm
TEMPERATURE = Provides the temperature of the gas coming from this injector. These values are only used
when solving the energy conservation equation (see Section 4.3.6), but must be provided
in all cases. Part of the SPECIFY AN INJECTOR keyword sub-block.
Example: TEMPERATURE = 450.0
Units: cm
(gas species name) = Provides the gas composition from the injector. This keyword phrase is repeated for each
chemical species input via this injector. Mole fractions for these species must add up to
one. If the mole fractions do not add up to one, they will be normalized. Part of the
SPECIFY AN INJECTOR keyword sub-block.
Example: SIH4 = 0.5

H2 = 0.5
Units: Mole fraction
4.3.3 Specify the Grid

SPECIFY THE GRID Title of keyword sub-block that helps form a grid. Part of the DEFINE A MODEL keyword
block. Cannot be altered using CHANGE THE MODEL. Requires END statement to close
keyword sub-block.

ANNULAR PROBLEM Indicates that only the axial problem should be solved, i.e. the radial grid should not be
ONLY =
constructed. This requires far fewer computational resources and will provide a solution
much faster. No results for intra-wafer deposition uniformity are given with this option. Part
of the SPECIFY THE GRID keyword sub-block.
Example: ANNULAR PROBLEM ONLY = YES
Units: None
Default: No
MAXIMUM AXIAL STEP Gives the largest step that is allowed when building the axial part of the grid in the part of
AFTER WAFERS =
the reactor on the far end of the wafers. Part of the SPECIFY THE GRID keyword sub-
block.
Example: MAXIMUM AXIAL STEP AFTER WAFERS = 3.0
Units: cm
Default: 10.0
AMONG WAFERS =
the reactor where the wafers sit. Part of the SPECIFY THE GRID keyword sub-block.
Example: MAXIMUM AXIAL STEP AMONG WAFERS = 3.0
Units: cm
Default: 10.0
BEFORE WAFERS =
the reactor on the near end of the wafers. Part of the SPECIFY THE GRID keyword sub-
block.
Example: MAXIMUM AXIAL STEP BEFORE WAFERS = 3.0
Units: cm
Default: 10.0
MAXIMUM AXIAL STEP Gives the largest ratio between step sizes that is allowed when building the axial part of the
RATIO AFTER WAFERS =
grid in the part of the reactor on the far end of the wafers. Part of the SPECIFY THE GRID
keyword sub-block.
Example: MAXIMUM AXIAL STEP RATIO AFTER WAFERS = 4.0
Units: None
Default: 3.0

RATIO AMONG WAFERS
grid in the part of the reactor where the wafers sit. Part of the SPECIFY THE GRID
=
keyword sub-block.
Example: MAXIMUM AXIAL STEP RATIO AMONG WAFERS = 4.0
Units: None
Default: 3.0
RATIO BEFORE WAFERS
grid in the part of the reactor on the near end of the wafers. Part of the SPECIFY THE
=
GRID keyword sub-block.
Example: MAXIMUM AXIAL STEP RATIO BEFORE WAFERS = 4.0
Units: None
Default: 3.0
MAXIMUM RADIAL STEP Gives the largest step that is allowed when building the radial part of the grid. Should only
=
be present when ANNULAR PROBLEM ONLY = NO. Part of the SPECIFY THE GRID
keyword sub-block.
Example: MAXIMUM RADIAL STEP = 2.0
Units: cm
Default: 2.0
MAXIMUM RADIAL STEP Gives the largest ratio between step sizes that is allowed when building the radial part of
RATIO =
the grid. Should only be present when ANNULAR PROBLEM ONLY = NO. Part of the
SPECIFY THE GRID keyword sub-block.
Example: MAXIMUM RADIAL STEP RATIO = 3.0
Units: None
Default: 3.0
STEP AT INJECTORS = Gives the largest step that is allowed when building the axial part of the grid near gas
injectors, where the grid is usually finer. Part of the SPECIFY THE GRID keyword sub-
block.
Example: STEP AT INJECTORS = 2.0
Units: cm
Default: 2.0

STEP AT OVEN END = Gives the largest step that is allowed when building the axial part of the grid near the ends
of the reactor. Part of the SPECIFY THE GRID keyword sub-block.
Example: STEP AT OVEN END = 2.0
Units: cm
Default: 10.0
STEP AT WAFER EDGE = Gives the largest step that is allowed when building the radial part of the grid near the edge
of the wafers, where the grid is usually finer. Should only be present when ANNULAR
PROBLEM ONLY = NO. Part of the SPECIFY THE GRID keyword sub-block.
Example: STEP AT WAFER EDGE = 0.5
Units: cm
Default: 0.5
4.3.4 Specify the Guess

A good initial guess can be very helpful in getting a solution in a reasonable amount of
time. Values may be based on a previous simulation, experimental information, or
educated guesses. If species or site fractions do not sum to 1.0, the LPCVD Furnace
Model will normalize them.
Table 4-8 SPECIFY THE GUESS Keyword Phrases
SPECIFY THE GUESS Title of optional keyword sub-block that gives an initial guess for the gas composition. Part
FOR GAS MOLE
of the DEFINE A MODEL or CHANGE THE MODEL keyword blocks. Requires END
FRACTIONS
statement to close keyword sub-block.
Example: SPECIFY THE GUESS FOR GAS MOLE FRACTIONS
(gas species name) = Provides the initial mole fraction for a specific gas phase species. This keyword phrase is
repeated for each chemical species in the system. Unspecified gases are assumed to have
zero mole fraction. Part of the SPECIFY THE GUESS FOR GAS MOLE FRACTIONS
keyword sub-block.
Example: SIH4 = 0.7
Units: Mole fraction
Default: Equal for all gas-phase species.
SPECIFY THE GUESS Title of optional keyword sub-block that gives an initial guess for the surface coverages.
FOR SURFACE (site
Sub-block should be repeated for each type of site for each type of surface in the
name) SITE FRACTIONS
mechanism. Part of the DEFINE A MODEL or CHANGE THE MODEL keyword blocks.
Requires END statement to close keyword sub-block.
Example: SPECIFY THE GUESS FOR SURFACE SILICON SITE FRACTIONS

Table 4-8 SPECIFY THE GUESS Keyword Phrases
(site species name) = Provides the initial site fraction for a specific surface species for a specific site. This
keyword phrase is repeated for each surface species that can occupy this site. Unspecified
species are assumed to have zero mole fraction. Part of the SPECIFY THE GUESS FOR
SURFACE (site name) SITE FRACTIONS keyword sub-block.
Example: SIH(S) = 0.5
Units: Site fraction
Default: Equal for all surface species in the specified site phase.
4.3.5 Specify the Operating Conditions

Table 4-9 SPECIFY THE OPERATING CONDITIONS Keyword Phrases
SPECIFY THE Title of keyword sub-block that provides the operating conditions of the reactor. Part of the
OPERATING
DEFINE A MODEL or CHANGE THE MODEL keyword blocks. Requires END statement to
CONDITIONS
close keyword sub-block.
PRESSURE = Provides the operating pressure in the reactor. Constant pressure is assumed in the
reactor, which is appropriate for slowly-moving, low-density gases. Part of the SPECIFY
THE OPERATING CONDITIONS keyword sub-block.
Example: PRESSURE = 0.300
Units: Torr
TEMPERATURE = Provides the operating temperature of the reactor for the isothermal case where all
surfaces in the reactor have the same temperature. In this case, the gas temperature is the
same as that of the reactor walls and the wafers. Part of the SPECIFY THE OPERATING
CONDITIONS keyword sub-block.
Example: TEMPERATURE = 873.0
Units: K
Default: None, either a TEMPERATURE or a TEMPERATURE FILE NAME is

required input.

Table 4-9 SPECIFY THE OPERATING CONDITIONS Keyword Phrases
TEMPERATURE FILE Provides the file name containing detailed information on surface temperature profiles, for
NAME =
the case where surface temperatures vary with position in the reactor. This file can be
generated by hand from experimental data, or automatically by the LPCVD Thermal
Analyzer. Part of the SPECIFY THE OPERATING CONDITIONS keyword sub-block. The
temperature file is formatted input that has five parts.
1. A line with (I3) format that gives the number of sample points, m s , that will be in
the temperature profile for the reactor sidewall.
2. m s lines of data, each containing a pair of numbers giving an axial position and the
wall temperature at that point in Kelvin, with (E14.7, 1x, E14.7) format. The wall
positions must increase from zero at the "near end" of the reactor and ending at the
total length.
3. A line with 2(I3) format that gives the number of axial and radial sample points, mz
and m r , that will be in the temperature profiles for the wafers.
4. Lines giving the m z axial positions followed by lines giving the m r radial
positions, with (E14.7) format. Axial positions increase from the near-end wafer to
the far-end wafer; radial positions increase from zero to the wafer edge.
5. m r × m z lines of data, each containing a wafer temperature in Kelvin, with

(E14.7) format, corresponding to the positions in part four. These temperatures must
be ordered correctly with radial position changing most rapidly, i.e. the points should
correspond to ( r 1, z 1 ) , ( r 2, z 1 ) , ( r 3, z 1 ) , ( r 1, z 2 ) , ( r 2, z 2 ) ,
( r 3, z 2 ) , ( r 1, z 3 ) , etc.
Figure 4-1 Sample Temperature File
2
0.0 900.0
100.0 905.0
2 3
30.0
90.0
0.0
5.0
10.0
901.4
901.5
901.6
904.4
904.5
904.6
Example: TEMPERATURE FILE NAME = Tprofile.dat
Units: None
Default: None, either a TEMPERATURE or a TEMPERATURE FILE NAME is

required input.

4.3.6 Specify the Material Properties

Table 4-10 SPECIFY THE MATERIAL PROPERTIES Keyword Phrases
SPECIFY THE MATERIAL Title of keyword sub-block that defines some of the material properties and governing
PROPERTIES
equations of the reactor. Part of the DEFINE A MODEL or CHANGE THE MODEL keyword
blocks. Requires END statement to close keyword sub-block.
CONSERVE ENERGY = Indicates how the gas temperature at a given point should be calculated. NO indicates that
the gas temperature is set to that of the largest surface in that particular volume. YES
indicates that the gas temperature should be calculated by balancing the energy lost or
gained through chemical reaction, convection with adjacent cells, conduction with adjacent
cells, and conduction with surfaces. It can be advantageous to first solve the problem with
the NO option, then use the solution as an initial guess for another simulation that
calculates the gas temperatures. Part of the SPECIFY THE MATERIAL PROPERTIES
keyword sub-block.
Example: CONSERVE ENERGY = YES
Units: None
Default: No
DIFFUSION Indicates how the diffusion coefficients should be calculated. By default, the MIXTURE-
COEFFICIENTS =
AVERAGED approximations are used. Alternatively, MULTICOMPONENT diffusion
coefficients can be obtained. These options are described more fully in the Transport User
Manual. Part of the SPECIFY THE MATERIAL PROPERTIES keyword sub-block.
Example: DIFFUSION COEFFICIENTS = MULTICOMPONENT
Units: None
Default: MIXTURE-AVERAGED
INCLUDE THERMAL By default the diffusion velocities depend only on gradients of the species’ mole fractions.
DIFFUSION =
If CONSERVE ENERGY = YES, then setting INCLUDE THERMAL DIFFUSION = YES will
add a dependence on temperature gradients. This is most significant with mixtures of
heavy and light species, for example when hydrogen is a significant component of the gas.
This option will have no effect for isothermal cases. Part of the SPECIFY THE MATERIAL
PROPERTIES keyword sub-block.
Example: INCLUDE THERMAL DIFFUSION = YES
Units: None
Default: No

Table 4-10 SPECIFY THE MATERIAL PROPERTIES Keyword Phrases
INCLUDE KNUDSEN Knudsen diffusion can become important in conditions where distances between surfaces
DIFFUSION =
become comparable to the mean free path for gas-gas collisions. As these multi-wafer
LPCVD reactors are often run in conditions where this may be true, a treatment of
Knudsen diffusion is included when mixture-averaged diffusion coefficients are used. Part
of the SPECIFY THE MATERIAL PROPERTIES keyword sub-block.
Example: INCLUDE KNUDSEN DIFFUSION = YES
Units: None
Default: No
SCALE FACTOR FOR Gives a scale factor used for reducing rates of gas-phase and surface reactions. This is
REACTION RATES =
useful in getting solutions for difficult chemical reaction mechanisms. A solution obtained
with a small scale factor can provide an initial guess for a series of problems where the
scale factor is gradually increased to 1.0. A scale factor of zero should not be used
because it renders the composition of surfaces indeterminate. Part of the SPECIFY THE
MATERIAL PROPERTIES keyword sub-block.
Example: SCALE FACTOR FOR REACTION RATES = 0.7
Units: None
Default: 1.0
4.4 Solve the Problem

Table 4-11 SOLVE THE PROBLEM Keyword Phrases
SOLVE THE MODEL Title of keyword block that starts the problem solver. LPCVD Furnace Model uses the
Twopnt Application, so each entry for an the LPCVD Furnace Model keyword lists the
equivalent Twopnt controlling parameter. Changes from the default settings may be
necessary to get a solution, or to speed the process of getting one. Requires END
RESET THE DEFAULTS Keyword phrase that sets the Twopnt controlling parameters back to the LPCVD Furnace
Model defaults. The Application starts with the default settings, so this is only needed if the
input file contains a series of problems and an earlier problem altered the settings. Part of
the SOLVE THE MODEL keyword block.
SPECIFY THE TWOPNT Title of keyword sub-block that allows changes to specific Twopnt controlling parameters.
CONTROLS
Part of the SOLVE THE MODEL keyword block. Requires END statement to close keyword
sub-block.

INITIAL STRIDE = Sets the size of the initial time steps used in time evolutions. Part of the SPECIFY THE
TWOPNT CONTROLS keyword sub-block.
Example: INITIAL STRIDE = 1.0E-3
Unit: sec
Default: 1.0E-5
TWOPNT: STRID0
MAXIMUM STRIDE = Sets the maximum size of the time steps used in time evolutions. The time integration
procedure will not increase the time step above this value. Part of the SPECIFY THE
TWOPNT CONTROLS keyword sub-block.
Example: MAXIMUM STRIDE = 1.0E-1
Unit: sec
Default: 1.0E-2
TWOPNT: TMAX
MINIMUM STRIDE = Sets the minimum size of the time steps used in time evolutions. The time integration
procedure will not decrease the time step below this value. If the solver attempts to
decrease the time step below this value, then the time-stepping procedure fails. Part of the
SPECIFY THE TWOPNT CONTROLS keyword sub-block.
Example: MINIMUM STRIDE = 1.0E-8
Unit: sec
Default: 1.0E-10
TWOPNT: TMIN
STRIDE DECREASE Sets the factor by which to divide the current time step if time integration procedure fails to
FACTOR =
converge. Part of the SPECIFY THE TWOPNT CONTROLS keyword sub-block.
Example: STRIDE DECREASE FACTOR = 2.5
Default: 4.0
TWOPNT: TDEC
STRIDE INCREASE Sets the factor by which to multiply the current time step during the time evolution
FACTOR =
procedure. Part of the SPECIFY THE TWOPNT CONTROLS keyword sub-block.
Example: STRIDE INCREASE FACTOR = 2.5
Default: 4.0
TWOPNT: TINC

INITIAL TIME STEPS = Sets the number of the initial time steps used in time evolutions. If the INITIAL TIME
STEPS keyword is non-zero, then LPCVD Furnace Model will take that number of initial
time steps without first attempting a Newton iteration (i.e. searching for a steady state).
Part of the SPECIFY THE TWOPNT CONTROLS keyword sub-block.
Example: INITIAL TIME STEPS = 50
Default: 0
TWOPNT: STEPS0
TIME STEPS AFTER Sets the number of the time steps used in time evolutions after the Newton method fails to
FAILING TO CONVERGE
converge. A larger number will somewhat increase the chances that the next attempt to
=
find the steady state will succeed, but also requires more computing time. Part of the
SPECIFY THE TWOPNT CONTROLS keyword sub-block.
Example: TIME STEPS AFTER FAILING TO CONVERGE = 50
Default: 50
TWOPNT: STEPS1
TIME STEPS BEFORE Sets the number of time steps to be taken before the size of the time step is increased by
STRIDE INCREASE =
the STRIDE INCREASE FACTOR. Part of the SPECIFY THE TWOPNT CONTROLS
keyword sub-block.
Example: TIME STEPS BEFORE STRIDE INCREASE = 30
Default: 200
TWOPNT: STEPS2
SEARCH FOR THE Allows or disallows searches for the steady state. This would only be NO in special cases
STEADY STATE =
such as diagnosing convergence difficulties, studying transient states, or searching for
solutions using time evolution only. Part of the SPECIFY THE TWOPNT CONTROLS
keyword sub-block.
Example: SEARCH FOR THE STEADY STATE = YES
Default: Yes
TWOPNT: STEADY
STEADY STATE Sets the absolute tolerance level used to test for convergence in the Newton iteration.
ABSOLUTE
Typically, this value should be smaller than the maximum mass fraction of any species of
CONVERGENCE TEST =
interest. Part of the SPECIFY THE TWOPNT CONTROLS keyword sub-block.
Example: STEADY STATE ABSOLUTE CONVERGENCE TEST = 1.0E-8
Default: 1.0E-9
TWOPNT: SSABS

STEADY STATE Sets the maximum number of Newton steps that can be taken in solving the steady state
JACOBIAN RETIREMENT
problem before a new Jacobian is evaluated. Smaller numbers generally increase the
AGE =
chance of a successful search, while larger numbers reduce computing time. If this value is
one, then a full Newton method will result. Part of the SPECIFY THE TWOPNT
CONTROLS keyword sub-block.
Example: STEADY STATE JACOBIAN RETIREMENT AGE = 15
Default: 20
TWOPNT: SSAGE
STEADY STATE Sets the relative tolerance level used to test for convergence in the Newton iteration.
RELATIVE
Typically this value should be in the range of 10-3 to 10-6, which would provide roughly
CONVERGENCE TEST =
three to six significant digits. Part of the SPECIFY THE TWOPNT CONTROLS keyword
sub-block.
Example: STEADY STATE RELATIVE CONVERGENCE TEST = 1.0E-5
Default: 1.0E-6
TWOPNT: SSREL
TIME DEPENDENT Sets the absolute tolerance level used to test for convergence during time stepping. The
ABSOLUTE
transient solution is only a step to the solution of real interest, so this convergence criteria
CONVERGENCE TEST =
typically does not need to be as stringent as the STEADY STATE ABSOLUTE
CONVERGENCE TEST. Part of the SPECIFY THE TWOPNT CONTROLS keyword sub-
block.
Example: TIME DEPENDENT ABSOLUTE CONVERGENCE TEST = 1.0E-6
Default: 1.0E-9
TWOPNT: TDABS
TIME DEPENDENT Sets the maximum number of Newton steps that can be taken in time-stepping before a
JACOBIAN RETIREMENT
new Jacobian is evaluated. Smaller numbers generally increase the chance of a
AGE =
successful search, while larger numbers reduce computing time. If this value is one, then a
full Newton method will result. Part of the SPECIFY THE TWOPNT CONTROLS keyword
sub-block.
Example: TIME DEPENDENT JACOBIAN RETIREMENT AGE = 15
Default: 20
TWOPNT: TDAGE

TIME DEPENDENT Sets the relative tolerance level used to test for convergence during time stepping. The
RELATIVE
transient solution is only a step to the solution of real interest, so this convergence criteria
CONVERGENCE TEST =
typically does not need to be as stringent as the STEADY STATE RELATIVE
CONVERGENCE TEST. Typically this value should be in the range of 10-3 to 10-6, which
would provide roughly three to six significant digits. Part of the SPECIFY THE TWOPNT
Example: TIME DEPENDENT RELATIVE CONVERGENCE TEST = 1.0E-4
Default: 1.0E-6
TWOPNT: TDREL
INFORMATION Sets level of informational messages printed out about the search for a solution. Choice of
PRINTING DEPTH =
0, 1, 2, or 3. Level 1 provides less printed output of intermediate solutions than does level
2. More printing is often helpful when there are convergence difficulties, but the highest
level can produce voluminous output. Part of the SPECIFY THE TWOPNT CONTROLS
keyword sub-block.
Example: INFORMATION PRINTING DEPTH = 1
Default: 2
TWOPNT: LEVELM
SOLUTION PRINTING Sets level of information printed out about the solution during the search process. Level 0
DEPTH =
writes no solution data, level 1 writes only the initial guess and final result, while level 2
writes the latest solution estimate during some of the intermediate steps and level 3 writes
solution estimates at every intermediate step. The higher levels can produce voluminous
output and is not recommended. SOLUTION PRINTING DEPTH must be less than or
equal to INFORMATION PRINTING DEPTH. Part of the SPECIFY THE TWOPNT
Example: SOLUTION PRINTING DEPTH = 0
Default: 0
TWOPNT: LEVELD

4.5 Output Instructions

These keyword phrases and blocks provide various forms of output for the model
after it is solved.
4.5.1 Print the Solution

Table 4-12 PRINT THE SOLUTION Keyword Phrases

PRINT THE SOLUTION Indicates that the solution to the problem should be put into the designated output file (e.g.
ovend.out). The gas velocity, gas mole fractions, surface site fractions, and deposition rate
are output as a function of axial position. The atomic element balance is also printed. END
statement not required.
Default: No solution will be printed.
4.5.2 Print Deposition Uniformity

Table 4-13 PRINT DEPOSITION UNIFORMITY Keyword Phrases

PRINT DEPOSITION Title of keyword block indicating that deposition uniformity information should be calculated
UNIFORMITY
and put into the output file (e.g. ovend.out). Requires END statement to close keyword
block.
Default: No deposition unit will be printed.
FIRST USABLE WAFER = Gives the number of the first wafer that should be included in the calculation of axial
deposition uniformity. Part of the PRINT DEPOSITION UNIFORMITY keyword block.
Example: FIRST USABLE WAFER = 20
Units: None
Default: 1
LAST USABLE WAFER = Gives the number of the last wafer that should be included in the calculation of axial
deposition uniformity. Part of the PRINT DEPOSITION UNIFORMITY keyword block.
Example: LAST USABLE WAFER = 120
Units: None
Default: (last wafer)

Table 4-13 PRINT DEPOSITION UNIFORMITY Keyword Phrases

USABLE WAFER Gives the radial distance that should be included in the calculation of radial deposition
RADIUS =
uniformity. Should only be present when ANNULAR PROBLEM ONLY = NO. Part of the
PRINT DEPOSITION UNIFORMITY keyword block.
Example: USABLE WAFER RADIUS = 6.6
Units: cm
Default: (full wafer radius)
4.5.3 Plot the Solution

Table 4-14 PLOT THE SOLUTION Keyword Phrases

PLOT THE SOLUTION Title of keyword block indicating that plotting files should be written. Requires END
WRITE THE TECPLOT Title of keyword sub-block indicating that a set of output files suitable for plotting using the
FILES
Tecplot2, p. 12 program should be written. Part of the PLOT THE SOLUTION keyword
block. Requires END statement to close keyword sub-block.
DEPOSIT RATES Indicates that deposition rates reported should be averaged over both sides of the wafer.
AVERAGED OVER
This is generally a small effect that can be ignored, but may be significant in some special
WAFER SIDES =
cases. Part of the WRITE THE TECPLOT FILES keyword sub-block.
Example: DEPOSIT RATES AVERAGED OVER WAFER SIDES = YES
Default: Yes
FILE NAME FOR 1D GAS Gives the file name that should be used for the solution of gas-phase mole fractions and
DATA =
temperature in the annular region as a function of axial position in the reactor. Part of the
WRITE THE TECPLOT FILES keyword sub-block.
Example: FILE NAME FOR 1D GAS DATA = Silane1dGas.plt
Default: 1d_gas.plt
FILE NAME FOR 1D Gives the file name that should be used for the solution of deposition rates in the annular
SURFACE DATA =
region as a function of axial position in the reactor. Part of the WRITE THE TECPLOT
FILES keyword sub-block.
Example: FILE NAME FOR 1D SURFACE DATA = Silane1dSurf.plt
Default: 1d_surface.plt

Table 4-14 PLOT THE SOLUTION Keyword Phrases

FILE NAME FOR 2D GAS Gives the file name that should be used for the solution of gas-phase mole fractions and
DATA =
temperature as a function of axial and radial position in the reactor. Part of the WRITE THE
TECPLOT FILES keyword sub-block.
Example: FILE NAME FOR 2D GAS DATA = Silane2dGas.plt
Default: 2d_gas.plt
FILE NAME FOR 2D Gives the file name that should be used for the solution of surface site fractions, deposition
SURFACE DATA =
rates and surface temperatures as a function of axial and radial position in the reactor. Part
of the WRITE THE TECPLOT FILES keyword sub-block.
Example: FILE NAME FOR 2D SURFACE DATA = Silane2dSurf.plt
Default: 2d_surface.plt
4.6 Write/Destroy the Model

Table 4-15 WRITE/DESTROY THE MODEL Keyword Phrases

WRITE THE MODEL Title of keyword block indicating that the solution should be saved to a file for future re-use.
This binary file is retrieved by the READ A MODEL keyword phrase. This file stores
information about the reactor model including the names of chemical species and the final
deposition rates and species distributions, but does not save the Twopnt controls or the
process chemistry. Thus, a saved solution can be re-used with altered chemistry (provided
the species names are the same) by changing the GAS-PHASE KINETICS input files.
Requires END statement to close keyword block.
FILE NAME = Gives the file name that should be used to save the solution in a binary file. Part of the
WRITE THE MODEL keyword sub-block.
Example: FILE NAME = Silane.dat
Default: ovend.dat
DESTROY THE MODEL Releases the memory space occupied by a model. Although the user can now allocate a
large amount of space to LPCVD Furnace Model, if a long series of simulations are going
to be run from one input file, it is advisable to use this keyword to release memory space
before reading or defining a new model.


CHEMKIN 4.0
5 LPCVD Thermal Analyzer Sample

This chapter presents a sample problem using the Thermal Analyzer Utility. The
sample input file is in the samples\lpcvd_furnace\thermal_analysis directory
provided with the standard installation of the CHEMKIN software. This example is a
steady-state problem for a reactor with two quartz tubes (the furnace tube and a liner
tube), three heater zones and five thermocouple locations. It is very similar to the
reactor used in sample problem for the LPCVD Furnace Model.
5.1 Model Input

The file containing the Keyword input for the Thermal Analyzer is listed in Figure 5-1
and gives the specific run conditions for the problem. The CHEMKIN User Interface
does not assist the user in assembling these input files. In setting up a new problem,
we recommend making a copy of the sample file and editing it. This utility does not
consider chemical reactions, so no chemistry set is needed.
As for the LPCVD Furnace Model sample problem, the sample input file specifies a
reactor that is 228.6 cm long and ~30 cm in diameter. That diameter corresponds to
the inner quartz liner tube, but the Thermal Analyzer also considers the main quartz
furnace tube with a diameter of ~ 32 cm, as well as the heaters, which have a
diameter of ~42 cm, and the insulation for the heaters. The reactor has 150 wafers,
each 15 cm in diameter and spaced 0.47919 cm apart. All five zones of the heater are
set to 873.15 K (600 C). There are a number of keyword inputs specifying material
and thermal properties for the various parts of the furnace and insulation, as well as
thermocouple locations and an initial guess for the temperatures. The gas flow and
pressure are neglected. Other keyword inputs specify numerical error tolerances,
printing levels and other controls.

CHEMKIN 4.0 Chapter 5: LPCVD Thermal Analyzer Sample
Figure 5-1 Thermal Analyzer Input File for the Sample Problem
!
! BTU REACTOR (WAFER TEMPERATURE CALCULATION)
!
SPECIFY THE GRID
NUMBER OF POINTS IN THE ENTRANCE REGION = 10
NUMBER OF POINTS IN THE EXIT REGION = 10
NUMBER OF WAFERS = 150
NUMBER OF RADIAL POINTS ACROSS WAFERS = 5
END
SPECIFY THE REACTOR
HEATER INNER RADIUS = 21.0
HEATER OUTER RADIUS = 21.3 ! (CM)
TUBE LENGTH = 228.6
INSULATION THICKNESS ON HEATERS = 8.0
THICKNESS ENTRANCE CAP = 3.0
THICKNESS INSULATION ON ENTRANCE CAP = 0.1 ! (CM)
THICKNESS EXIT CAP = 3.0
THICKNESS INSULATION ON EXIT CAP = 0.1
LOCATION OF FIRST WAFER = 78.6 ! (CM)
LOCATION OF LAST WAFER = 150.0 ! (CM)
WAFER RADIUS = 7.5 ! (CM)
WAFER THICKNESS = 6.35E-02 ! (CM) - 25 mil
EMISS. OF WAFERS = 0.70 ! (silicon)
EMISS. OF REACTOR HEATERS = 0.90 ! (silicon)
EMISS. OF REACTOR ENTRANCE AND EXIT CAPS = 0.20 ! (stainless steel)
EMISS. OF MAIN SECTION OUTER SKIN = 0.55 !
EMISS. OF ENTRANCE SECTION OUTER SKIN = 0.55 !
EMISS. OF EXIT SECTION OUTER SKIN = 0.55 !
MAIN SECTION CONVECTIVE HEAT LOSS COEF. = 6.5E-04 !(W/cm**2/K)
ENTRANCE SECTION CONVECTIVE HEAT LOSS COEF. = 6.5E-04 !(W/cm**2/K)
EXIT SECTION CONVECTIVE HEAT LOSS COEF. = 6.5E-04 !(W/cm**2/K)
ENTRANCE CAP CONVECTIVE HEAT LOSS COEF. = 5.8E-04 !(W/cm**2/K)
EXIT CAP CONVECTIVE HEAT LOSS COEF. = 7.5E-04 !(W/cm**2/K)
SPECIFIC HEAT OF WAFER MATERIAL = 0.932 !(J/g/K)
DENSITY OF WAFER MATERIAL = 2.330 !(g/cm**3)
THERMAL CONDUCTIVITY OF WAFER MATERIAL = 0.369 !(W/cm/K)
SPECIFIC HEAT OF HEATER MATERIAL = 0.148 !(J/g/K)
DENSITY OF HEATER MATERIAL = 19.3 !(g/cm**3)
THERMAL CONDUCTIVITY OF HEATER MATERIAL = 1.18 !(W/cm/K)
SPECIFIC HEAT OF INSULATION MATERIAL = 0.96 !(J/g/K)
DENSITY OF INSULATION MATERIAL = 2.65 !(g/cm**3)
THERMAL CONDUCTIVITY OF INSULATION MATERIAL = 1.0E-02 !(W/cm/K)
DENSITY OF QUARTZ TUBE MATERIAL = 2.22 !(g/cm**3)
THERMAL CONDUCTIVITY OF QUARTZ TUBE MATERIAL = 0.0252 !(W/cm/K)
SPECIFIC HEAT OF QUARTZ TUBE MATERIAL = 1.13 !(J/g/k)
INNER RADIUS OF FIRST QUARTZ TUBE = 14.5 !CM
OUTER RADIUS OF FIRST QUARTZ TUBE = 15.0 !CM
TRANSMITTANCE OF FIRST QUARTZ TUBE = 0.70 !(unitless, T+R+A=1)
REFLECTANCE OF FIRST QUARTZ TUBE = 0.20 !(unitless, T+R+A=1)
ABSORPTANCE OF FIRST QUARTZ TUBE = 0.10 !(unitless, T+R+A=1)
INNER RADIUS OF SECOND QUARTZ TUBE = 16.0 !CM
OUTER RADIUS OF SECOND QUARTZ TUBE = 16.5 !CM
TRANSMITTANCE OF SECOND QUARTZ TUBE = 0.70 !(unitless, T+R+A=1)
REFLECTANCE OF SECOND QUARTZ TUBE = 0.20 !(unitless, T+R+A=1)
ABSORPTANCE OF SECOND QUARTZ TUBE = 0.10 !(unitless, T+R+A=1)
DENSITY ENTRANCE CAP MATERIAL = 8.0 !(g/cm**3)
DENSITY OF EXIT CAP MATERIAL = 8.0 !(g/cm**3)
DENSITY OF INSULATION ON ENTRANCE CAP = 0.25 !(g/cm**3)
DENSITY OF INSULATION ON EXIT CAP = 0.25 !(g/cm**3)
THERMAL CONDUCTIVITY OF ENTRANCE CAP = 0.15 !(W/cm/K)
THERMAL CONDUCTIVITY OF EXIT CAP = 0.15 !(W/cm/K)
THERMAL CONDUCTIVITY OF ENTRANCE CAP INSULATION = 1.0 !(W/cm/K)
THERMAL CONDUCTIVITY OF EXIT CAP INSULATION = 1.0 !(W/cm/K)
SPECIFIC HEAT OF ENTRANCE CAP = 0.6 !(J/g/K)
SPECIFIC HEAT OF EXIT CAP = 0.6 !(J/g/K)
SPECIFIC HEAT OF ENTRANCE CAP INSULATION = 0.01 !(J/g/K)
SPECIFIC HEAT OF EXIT CAP INSULATION = 0.01 !(J/g/K)
EMISS. OF ENTRANCE CAP OUTER SKIN = 0.20 !
EMISS. OF EXIT CAP OUTER SKIN = 0.20 !
END
SPECIFY THE INITIAL CONDITIONS
TEMPERATURE OF WAFERS = 600.0 !(K)
TEMPERATURE OF HEATERS = 600.0 !(K)
TEMPERATURE OF INSULATION = 400.0 !(K)
TEMPERATURE OF END CAPS = 600.0 !(K)
TEMPERATURE OF QUARTZ = 600.0 !(K)
AMBIENT TEMPERATURE = 300.0 !(K)

Chapter 5: LPCVD Thermal Analyzer Sample LPCVD Furnace Model Manual
END
SPECIFY THE HEATER TEMPERATURES
Z(1) = 38.45 ! ZONE 1
T(1) = 873.15
Z(2) = 63.54 ! ZONE 1
T(2) = 873.15
Z(3) = 63.55 ! ZONE 2
T(3) = 873.15
Z(4) = 93.34 ! ZONE 2
T(4) = 873.15
Z(5) = 93.35 ! ZONE 3
T(5) = 873.15
Z(6) = 135.24 ! ZONE 3
T(6) = 873.15
Z(7) = 135.25 ! ZONE 4
T(7) = 873.15
Z(8) = 165.04 ! ZONE 4
T(8) = 873.15
Z(9) = 165.05 ! ZONE 5
T(9) = 873.15
Z(10) = 190.15 ! ZONE 5
T(10) = 873.15
END
SPECIFY THE CAP TEMPERATURES
TEMPERATURE OF ENTRANCE CAP = 296.0 !K
TEMPERATURE OF EXIT CAP = 296.0 !K
END
SPECIFY THE THERMOCOUPLE LOCATIONS
Z(1) = 8.73 !(CM)
Z(2) = 20.8 !(CM)
Z(3) = 45.72 !(CM)
Z(4) = 71.3 !(CM)
Z(5) = 81.00 !(CM)
END
SPECIFY THE TWOPNT CONTROLS
SOLUTION PRINTING DEPTH = 3
INFORMATION PRINTING DEPTH = 3
STEADY STATE ABSOLUTE CONVERGENCE TEST = 1.0E-09
STEADY STATE RELATIVE CONVERGENCE TEST = 1.0E-06
STEADY STATE JACOBIAN RETIREMENT AGE = 20
INITIAL NUMBER OF TIME STEPS = 0
MAXIMUM TIME STEP SIZE = 1.0
MINIMUM TIME STEP SIZE = 1.0
INITIAL TIME STEP SIZE = 1.0
DIVISOR FOR DECREASE OF TIME STEP SIZE = 3.0
MULTIPLIER FOR INCREASE OF TIME STEP SIZE = 10.0
TIME STEPS BEFORE STEP SIZE INCREASES = 1000
TIME STEPS AFTER CONVERGENCE FAILURE = 50
TIME DEPENDENT ABSOLUTE CONVERGENCE TEST = 1.0E-9
TIME DEPENDENT RELATIVE CONVERGENCE TEST = 1.0E-6
TIME DEPENDENT JACOBIAN RETIREMENT AGE = 20
END
FIND THE STEADY-STATE SOLUTION
END
5.2 Model Results

Figure 5-2 shows a contour plot of calculated temperatures in the wafer load region.
This figure includes temperatures beyond the wafer radius that actually correspond to
the liner tube, reactor wall, heater and insulation, as well. Figure 5-3 shows
temperatures for some of these materials in the region between the top/front of the
reactor and the wafer load. As expected, the second quartz wall is closer to the heater
in temperature than the first quartz wall, and the insulation on the outside of the
heater has the lowest temperature. Note that the first segment of the heater is
specified to start at 38.45 cm, but there is no grid-point located exactly there, so the
heater temperature appears to drop off too early. The use of more gridpoints, with a

corresponding increase in computation time, would give a plot closer to the input, but
this was deemed sufficient to demonstrate the features of this model. The false-color
scale in Figure 5-2 makes the temperatures appear very uniform across the wafer
load, but the numerical values in the output files show that there is actually enough
non-uniformity to affect the deposition rates.
Figure 5-2 LPCVD Multiwafer Furnace—Calculated Temperatures in the Wafer-load Region vs. Position
Figure 5-3 LPCVD Multiwafer Furnace—Calculated Temperatures in the Entrance Region vs. Axial Position
The temperature profile file for the LPCVD Furnace Model created when the Thermal
Analyzer sample problem is executed can be found in the
samples\lpcvd_furnace\thermal_analysis folder, which is part of the CHEMKIN
installation. This file, called temp.dat, provides detailed temperature distribution
information to the CVD simulation.

The output file for the Thermal Analyzer also provides information about the run and
numerical results. The output file contains an echo of the input file at the beginning,
then lists the user-provided initial guess for the temperatures before trying to solve the
problem. After finding a solution, it gives information about the temperatures in the
entrance region, the exit region, then the wafer load region. Figure 5-4 lists an excerpt
of the output file that gives the first part of the solution. The results for the wafer
temperatures clearly show that the first few wafers near the beginning of the load
have lower temperatures than those in the middle of the load, and that the
temperature at the ends are also radially less uniform (the edge of the wafer is at grid-
point 6). This is consistent with experiment, where in production a significant number
of "dummy" wafers are always used at the ends of the wafer load. At the end of the
output file, the temperatures at the specified thermocouple locations are given.
Detailed numerical results from the solution are also given in the plot file,
plot2d_twafer.plt, which is also found in the samples\lpcvd_furnace\thermal_analysis
folder after running the sample problem. This file was originally formatted to be plotted
with the Tecplot software, but are human-readable and could be used by other
programs. In this file, the first line is a title line, which is followed by a list of the
variables that are included in the file, the radial position, axial position, and wafer
temperature. This is followed by blocks of numbers giving the corresponding values,
which include header comments identifying the variable and corresponding units.
Figure 5-4 Part of Thermal Analyzer Output File for the Sample Problem
.....
SEARCH: SUCCESS. THE SOLUTION:
AXIAL
POSITION
(CENTIMETERS
FROM WALL QUARTZ WALL QUARTZ WALL HEATER
ENTRANCE) RADIOSITIES TEMPERATURES TEMPERATURES TEMPERATURES
1 3.9300E+00 2.7640E-01 3.8769E+02 3.6836E+02 3.6161E+02

2 1.1790E+01 4.4137E-01 5.3805E+02 5.0752E+02 4.4929E+02
3 1.9650E+01 6.7561E-01 6.0852E+02 5.8375E+02 5.2857E+02
4 2.7510E+01 1.0255E+00 6.6990E+02 6.5214E+02 6.1071E+02
5 3.5370E+01 1.6059E+00 7.3844E+02 7.3160E+02 7.1238E+02
6 4.3230E+01 2.8523E+00 8.2261E+02 8.3746E+02 8.7315E+02
7 5.1090E+01 3.0075E+00 8.4305E+02 8.5368E+02 8.7315E+02
8 5.8950E+01 3.0938E+00 8.5258E+02 8.5990E+02 8.7315E+02
9 6.6810E+01 3.1389E+00 8.5737E+02 8.6298E+02 8.7315E+02
10 7.4670E+01 3.1552E+00 8.5954E+02 8.6457E+02 8.7315E+02
AXIAL
POSITION
(CENTIMETERS WALL
FROM INSULATION
ENTRANCE) TEMPERATURES
1 3.9300E+00 3.2594E+02
2 1.1790E+01 3.8603E+02
3 1.9650E+01 4.3269E+02
4 2.7510E+01 4.7583E+02
5 3.5370E+01 5.2240E+02
6 4.3230E+01 5.7465E+02
7 5.1090E+01 5.8306E+02

8 5.8950E+01 5.8441E+02
9 6.6810E+01 5.8462E+02
10 7.4670E+01 5.8466E+02
JEND = 6.1884E-01
TEND = 2.9600E+02
TENDI = 3.0937E+02
AXIAL
POSITION
(CENTIMETERS
FROM WALL QUARTZ WALL QUARTZ WALL HEATER
EXIT) RADIOSITIES TEMPERATURES TEMPERATURES TEMPERATURES
1 3.9300E+00 2.7633E-01 3.8763E+02 3.6830E+02 3.6155E+02

2 1.1790E+01 4.4130E-01 5.3803E+02 5.0749E+02 4.4926E+02
3 1.9650E+01 6.7554E-01 6.0850E+02 5.8373E+02 5.2855E+02
4 2.7510E+01 1.0255E+00 6.6989E+02 6.5213E+02 6.1070E+02
5 3.5370E+01 1.6059E+00 7.3843E+02 7.3159E+02 7.1237E+02
6 4.3230E+01 2.8523E+00 8.2261E+02 8.3746E+02 8.7315E+02
7 5.1090E+01 3.0075E+00 8.4305E+02 8.5368E+02 8.7315E+02
8 5.8950E+01 3.0938E+00 8.5258E+02 8.5990E+02 8.7315E+02
9 6.6810E+01 3.1389E+00 8.5737E+02 8.6298E+02 8.7315E+02
10 7.4670E+01 3.1551E+00 8.5954E+02 8.6457E+02 8.7315E+02
AXIAL
POSITION
(CENTIMETERS WALL
FROM INSULATION
EXIT) TEMPERATURES
1 3.9300E+00 3.2589E+02
2 1.1790E+01 3.8600E+02
3 1.9650E+01 4.3267E+02
4 2.7510E+01 4.7582E+02
5 3.5370E+01 5.2239E+02
6 4.3230E+01 5.7465E+02
7 5.1090E+01 5.8306E+02
8 5.8950E+01 5.8441E+02
9 6.6810E+01 5.8462E+02
10 7.4670E+01 5.8466E+02
JEND = 6.1878E-01
TEND = 2.9600E+02
TENDI = 3.0929E+02
RADIAL WAFER WAFER WAFER WAFER

POSITION TEMPERATURE TEMPERATURE TEMPERATURE TEMPERATURE
(CENTIMETERS AT AT AT AT
FROM WAFER 78.60 79.08 79.56 80.04
CENTERLINE) CENTIMETERS CENTIMETERS CENTIMETERS CENTIMETERS
1 0.0000E+00 8.4794E+02 8.5512E+02 8.6047E+02 8.6427E+02

2 1.8750E+00 8.4813E+02 8.5537E+02 8.6070E+02 8.6445E+02
3 3.7500E+00 8.4870E+02 8.5614E+02 8.6139E+02 8.6497E+02
4 5.6250E+00 8.4973E+02 8.5752E+02 8.6255E+02 8.6582E+02
5 7.5000E+00 8.5110E+02 8.5942E+02 8.6394E+02 8.6677E+02
6 1.4750E+01 8.6417E+02 8.6492E+02 8.6575E+02 8.6658E+02
7 1.6250E+01 8.6921E+02 8.6975E+02 8.7024E+02 8.7069E+02
8 2.1150E+01 8.7315E+02 8.7315E+02 8.7315E+02 8.7315E+02
9 2.5300E+01 5.8466E+02 5.8466E+02 5.8466E+02 5.8466E+02

FROM WAFER 80.52 81.00 81.48 81.95
1 0.0000E+00 8.6690E+02 8.6871E+02 8.6996E+02 8.7082E+02

2 1.8750E+00 8.6703E+02 8.6880E+02 8.7002E+02 8.7087E+02
3 3.7500E+00 8.6740E+02 8.6906E+02 8.7020E+02 8.7099E+02
4 5.6250E+00 8.6799E+02 8.6946E+02 8.7047E+02 8.7117E+02
5 7.5000E+00 8.6863E+02 8.6989E+02 8.7076E+02 8.7137E+02
6 1.4750E+01 8.6736E+02 8.6809E+02 8.6874E+02 8.6933E+02
7 1.6250E+01 8.7108E+02 8.7142E+02 8.7170E+02 8.7194E+02
8 2.1150E+01 8.7315E+02 8.7315E+02 8.7315E+02 8.7315E+02
9 2.5300E+01 5.8466E+02 5.8466E+02 5.8466E+02 5.8466E+02


FROM WAFER 82.43 82.91 83.39 83.87
1 0.0000E+00 8.7143E+02 8.7185E+02 8.7216E+02 8.7238E+02

2 1.8750E+00 8.7146E+02 8.7187E+02 8.7217E+02 8.7239E+02
3 3.7500E+00 8.7154E+02 8.7193E+02 8.7221E+02 8.7242E+02
4 5.6250E+00 8.7166E+02 8.7202E+02 8.7227E+02 8.7246E+02
5 7.5000E+00 8.7180E+02 8.7211E+02 8.7234E+02 8.7251E+02
6 1.4750E+01 8.6984E+02 8.7030E+02 8.7069E+02 8.7103E+02
7 1.6250E+01 8.7215E+02 8.7232E+02 8.7246E+02 8.7258E+02
8 2.1150E+01 8.7315E+02 8.7315E+02 8.7315E+02 8.7315E+02
9 2.5300E+01 5.8466E+02 5.8466E+02 5.8466E+02 5.8466E+02

FROM WAFER 84.35 84.83 85.31 85.79
1 0.0000E+00 8.7255E+02 8.7267E+02 8.7276E+02 8.7283E+02

2 1.8750E+00 8.7255E+02 8.7267E+02 8.7276E+02 8.7284E+02
3 3.7500E+00 8.7257E+02 8.7269E+02 8.7277E+02 8.7284E+02
4 5.6250E+00 8.7260E+02 8.7271E+02 8.7279E+02 8.7285E+02
5 7.5000E+00 8.7263E+02 8.7273E+02 8.7281E+02 8.7287E+02
6 1.4750E+01 8.7133E+02 8.7159E+02 8.7181E+02 8.7200E+02
7 1.6250E+01 8.7267E+02 8.7275E+02 8.7282E+02 8.7288E+02
8 2.1150E+01 8.7315E+02 8.7315E+02 8.7315E+02 8.7315E+02
9 2.5300E+01 5.8466E+02 5.8466E+02 5.8466E+02 5.8466E+02
.....


CHEMKIN 4.0
6 LPCVD Furnace Model Sample

This chapter presents a sample problem using the LPCVD Furnace Model Utility. The
sample input files are in the samples\lpcvd_furnace\poly_si_deposition directory
provided with the standard installation of the CHEMKIN software. This example
involves the deposition of solid silicon from SiH4.
6.1 Model Input

The reaction mechanism used in this sample problem includes detailed reactions for
silane gas-phase and surface decomposition and has been described in detail
elsewhere.1, p. 10 This is a simplified version of the silane CVD reaction mechanism
described in Chapter 4 of the CHEMKIN Theory Manual. At the low pressures treated
here, the gas-phase decomposition of silane is very slow, so those reactions have
been simplified, which reduces the number of chemical species in the mechanism.
The file (ovend.inp) containing the Keyword input for the LPCVD Furnace Model file is
listed in Figure 6-1 and gives the specific run conditions for the problem. The CHEMKIN
User Interface does not assist the user in assembling these input files. In setting up a
new problem, we recommend making a copy of the sample file and editing it. The
names of the linking files from the GAS-PHASE KINETICS, SURFACE KINETICS and
TRANSPORT Pre-processors are specified at the top of this file. The user should ensure
that these names match the filenames produced by the pre-processors, as the default
file names for these linking files can now be altered in the Preferences panel.
The sample input file specifies a reactor that is 228.6 cm long and 30 cm in diameter.
It has one gas injector at the top of the reactor with 500 sccm silane flowing through it.
The gas flows out of the reactor at the bottom. The reactor has 150 wafers, each
15 cm in diameter spaced 0.47919 cm apart. The operating temperature for the
reactor is given as a profile in a temp.dat file that was generated using the LPCVD
Thermal Analyzer, but is nominally 873 K (600 C). This file can be found in the

CHEMKIN 4.0 Chapter 6: LPCVD Furnace Model Sample
samples\lpcvd_furnace\poly_si_deposition directory, and the format of the file is

described in Section 3.10.2 and Section 4.3.5. The operating pressure is 0.335 Torr.
The rest of the Keywords specify numerical error tolerances, printing levels and other
controls.
Figure 6-1 LPCVD Furnace Model Sample Input File (ovend.inp)
!
! INPUT FOR BTU BRUCE REACTOR
!
INITIALIZE CHEMKIN
GAS KINETICS DATAFILE = polysi_gas.asc
SURFACE KINETICS DATAFILE = polysi_surf.asc
GAS TRANSPORT DATAFILE = polysi_gtran.asc
END
DEFINE A MODEL
SPECIFY THE GEOMETRY
NEAR END WAFER POSITION = 78.6 !CM
FAR END WAFER POSITION = 150.0 !CM
OVEN LENGTH = 228.6 !CM
OVEN RADIUS = 15.0 !LINER VALUE
WAFER RADIUS = 7.5 !CM
WAFER SPACING = 0.47919 !CM
NUMBER OF WAFERS = 150
END
SPECIFY AN INJECTOR
POSITION = 0.0
NAME = INJECTOR1
FLOW RATE = 500.0 !SCCM
TEMPERATURE = 300.0 !K
SIH4 = 1.00 !Mole Fraction
END
SPECIFY THE GRID
FIND OPTIMAL GRIDS = YES
STEP AT WAFER EDGE = 0.25
MAXIMUM AXIAL STEP AMONG WAFERS = 2.0 !CM
MAXIMUM AXIAL STEP RATIO AMONG WAFERS = 2.0
MAXIMUM RADIAL STEP = 2.0
STEP AT OVEN END = 5.0 !CM
END
SPECIFY THE OPERATING CONDITIONS
PRESSURE = 0.325
! TEMPERATURE = 873
TEMPERATURE FILE NAME = temp.dat
END
END
SOLVE THE MODEL
SPECIFY THE TWOPNT CONTROLS
INITIAL STRIDE = 1.0E-5
INITIAL TIME STEPS = 50
MINIMUM STRIDE = 1.0E-10
MAXIMUM STRIDE = 1.0E-02
STRIDE DECREASE FACTOR = 3.16227766
STRIDE INCREASE FACTOR = 10.0
TIME STEPS AFTER FAILING TO CONVERGE = 50
TIME STEPS BEFORE STRIDE INCREASE = 200
END
END
! WRITE THE MODEL END
PLOT THE SOLUTION WRITE THE TECPLOT FILES END END
PRINT THE SOLUTION
PRINT THE DEPOSITION UNIFORMITY END
END

Chapter 6: LPCVD Furnace Model Sample LPCVD Furnace Model Manual
6.2 Model Results

Figure 6-2 shows a contour plot of the gas temperature as a function of radial and
axial position in the reactor from the CHEMKIN Post-processor. The gas temperatures
are assumed to match the wall temperatures specified in the input temperature file,
and show that the gas at the beginning and end of the reactor is significantly colder
than the gas in the middle. The ends of these systems are generally not heated, as
they often contain elastomeric materials used as vacuum seals. The surface
temperatures in Figure 6-3 show that the wafer temperatures also vary with axial
distance, although the temperature range is much smaller. The end wafers are cooler
as a result of radiative heat loss to the cooler ends of the reactor.
Figure 6-2 LPCVD Multiwafer Furnace—Gas Temperatures vs. Position
Figure 6-3 LPCVD Multiwafer Furnace—Surface Temperatures vs. Position

The contour plot of the silane mole fraction as a function of position in the reactor in
Figure 6-4 shows that the silane is signifcantly depleted as it flows downstream. This
kind of depletion is generally compensated for by use of multiple injectors, or by
imposing higher temperatures in the downstream portion of the reactor. The mole
fraction at the end of the reactor is ~0.7, which means that most of the starting
material passes through the system unreacted. In the radial direction, the profiles are
fairly uniform, although there is some evidence of greater depletion in the center of
the wafer load, as expected. Figure 6-5 shows that the silylene mole fraction is
unevenly distributed in the reactor. This species is formed by decomposition of SiH4 in
the gas-phase, but also reacts very efficiently on the hot silicon surfaces. The highest
mole fractions are therefore observed in the hot zones of the reactor away from the
wafer load, where the surface area to volume ratio is low.
Figure 6-4 LPCVD Multiwafer Furnace—Silane Mole Fractions vs. Position
Figure 6-5 LPCVD Multiwafer Furnace—Silylene Mole Fractions vs. Position

Figure 6-6 shows the deposition rate on the wafers as a function of axial position at
the edge and center of the wafers, as well as the average value. Figure 6-7 shows a
complementary plot of deposition rate as a function of radial position for the first three
wafers, the center wafer, and the last three wafers in the reactor. The first few wafers
and last few wafers have notably lower deposition rates as a result of being cooler
than the rest. Measures of deposition uniformity down the load would normally not
include the end wafer positions, where dummy wafers are generally used. The
deposition rate on the edge of the wafers is somewhat higher than at the center. The
cross-wafer non-uniformity results both from temperature non-uniformity and from the
SiH2 species, which is formed in higher concentration in the annular region between
the wafers and the furnace wall, but then are depleted between the wafers by surface
reactions.
Figure 6-6 LPCVD Multiwafer Furnace—Deposition Rates on Wafers
Figure 6-7 LPCVD Multiwafer Furnace—Deposition Rates vs. Radial Position at Various Axial Positions

In addition to the XML Solution File, the LPCVD Furnace Model utility produces an
output file that provides information about the run and numerical results. Generally,
the user does not need to look at this file, but it does provide some numerical
information that is not easily accessed from the graphical outputs. Also, if the
simulation has difficulty finding a converged solution, error messages will be printed to
this file. The sample output file can be found in the
samples\lpcvd_furnace\poly_si_deposition directory of the CHEMKIN installation after
running the sample problem.
The output file first echoes back the Keyword inputs defining the model, then gives
information about the grid that was built and the process of solving the model with the
CHEMKIN two-point boundary-value solver, TWOPNT. In this case, the results from
TWOPNT show that the solver starts with 50 time steps, unsuccessfully searches for
the steady state, does another 50 time steps, then successfully finds the steady state.
The output file then echoes back some keyword instructions, then lists results from
the solution. For each axial grid point, it gives the position in cm, the axial gas velocity
in cm/sec, the mole fractions for each gas species, the site fractions for each surface
species, and the deposition rate in microns/min. The deposition rate is calculated from
the molar production rate and the value of the bulk density for the bulk species as
supplied in the SURFACE KINETICS input file. This deposition rate is for the outer wall of
the reactor rather than an average over the wafer surfaces, as it includes regions of
the reactor away from the wafer load. The file then gives the Atomic Element Budget,
which in this case shows that only 16.395% of the silicon in the input stream get
incorporated into the deposited film. This input file contains the PRINT THE DEPOSITION
UNIFORMITY keyword phrase, so the file next gives a calculation of the deposition
uniformity. The cross wafer percent uniformities given in the first two columns are for
the best and worst wafer, which in this case are 2.372 and 15.170%, respectively (if
ANNULAR PROBLEM ONLY = YES , the output for these is 0.000). The third column gives
the percent uniformity evaluated in the axial direction for all wafers in the load, which
is the default. The rather large nonuniformity of 76.871% reported here reflects the
fact that the deposition rates on the end wafers is much lower than the rest. Normally,
these end wafers are not used, and the uniformity would be calculated over a smaller
range of wafers specified by the user.

Detailed numerical results from the solution are also given in the plot files, 1d_gas.plt,
1d_surface.plt, 2d_gas.plt, and 2d_surface.plt. Examples of these files can be found
in the samples\lpcvd_furnace\poly_si_deposition directory of the CHEMKIN installation
after running the sample problem. These files were originally formatted to be plotted
with the Tecplot software, but are human-readable and could be used by other
programs. The 1-D files give information on the axial dependencies of the variables.
These files are most useful in ANNULAR PROBLEM ONLY = YES cases to get radially-
averaged deposition rates. The 2-D files give both axial and radial dependencies, and
provide detailed information on radial non-uniformities. In these files, the first line is a
title line, which is followed by a list of the variables that are included in the file, such as
axial or radial position, gas-phase mole fraction, surface site coverages, or deposition
rates. This is followed by blocks of numbers giving the corresponding values, which
include header comments identifying the variable and corresponding units.


CHEMKIN 4.0
7 LPCVD Thermal Analyzer Equations

Film deposition in multi-wafer low-pressure chemical vapor deposition (LPCVD)
reactors is typically very sensitive to the wafer surface temperature. Reactor heat
transfer in the wafer stack can therefore play a key role in determining the uniformity
of the deposited films. For this reason, it is important to understand the heat transfer
in such reactors in order to control film deposition.
The Thermal Analyzer models radiant and conductive heat transfer within a multi-
wafer LPCVD reactor to predict a 2-dimensional temperature profile. This temperature
profile can then be used as input to the LPCVD Furnace Model for detailed chemical
vapor deposition simulations. The LPCVD Thermal Analyzer can predict either the
steady-state and transient behavior of the temperature field for a given set of heat-
transfer boundary and initial conditions.
7.1 Reactor Model

The reactor and wafer temperature model is a transient two-dimensional set of
equations describing a large row (approximately 100 to 300 wafers) of regularly
spaced wafers placed along the axis of symmetry of the cylindrical reactor, as shown
in Figure 7-1. The wafers are contained within a quartz process tube that is externally
heated by a series of segmented cylindrical electrical heaters. The heaters are
independently controlled by reactor thermocouples. The quartz process tube is
sealed at the ends with doors to maintain reactor pressure and the backsides of the
doors and heaters are insulated. An additional quartz (liner) tube is placed between
the wafers and the quartz process tube.

CHEMKIN 4.0 Chapter 7: LPCVD Thermal Analyzer Equations
Figure 7-1 Schematic of multi-wafer reactor
The following approximations are made in developing the model:
1. Because multi-wafer LPCVD reactors operate at high temperature

(approximately 900 K) and low pressure (approximately 0.1 Torr), heat transfer
between the process tube and wafers is dominated by radiation exchange and
the effects of gas-phase convection and thermal emission are not important in
determining the wafer temperature. Hence, assuming that the wafer emissivity
does not vary significantly during the deposition process, the wafer
temperature can be determined without considering the gas-phase transport
within the reactor.
2. Because the wafers are thin, the temperature variation across the thickness of
a wafer is neglected and heat conduction is only considered in the radial
direction through the wafers. By similar argument, the quartz walls are thin
and therefore the temperature variation across the walls is neglected and only
heat conduction in the axial direction considered through the quartz tubes.
The reactor heaters and adjoining insulation are modeled as two concentric
cylinders with both axial heat conduction in each cylinder and radial heat
conduction across the heater-insulation boundary.
3. The transmissivity of silicon is small for temperatures greater than 600 K and
hence the silicon wafers are treated as opaque. Due to the highly polished
nature of the wafer surfaces, they are treated as specular reflectors with
radiative properties independent of wavelength.

Chapter 7: LPCVD Thermal Analyzer Equations LPCVD Furnace Model Manual
4. The quartz process tube is treated as semitransparent with diffuse surface

reflection and radiative properties that are independent of wavelength.
5. All other surfaces in the reactor are treated as opaque diffuse reflectors with
wavelength-independent properties.
Figure 7-1 shows an expanded diagram of a typical group of three wafers located
near the front of the large wafer load. The general governing equation for transient
heat conduction in the wafers, quartz tube, heaters, and insulation is of the form
Equation 7-1
∂T
ρ C p ------ = – ∇ ⋅ q + Q·
∂t
where ρ and C p are the density and specific heat of the particular material, and q is
the local heat flux vector. The Q· term is used to represent the rate of thermal energy
production per unit volume in the heaters due to electrical dissipation, when
considering heat conduction in other components of the reactor it is set to zero. Finite-
difference equations for one-dimensional heat conduction within the wafers are
formulated by fitting a non-overlapping series of m radial control cells (dashed lines)
across each of the wafers. For the quartz tube, heaters, and insulation, a similar set of
one-dimensional control cells is defined along the axial coordinate (see Figure 7-1).
The temperature of each cell is defined at the grid point located at the center of each
cell. At each end of the reactor, two control cells for the reactor door and its insulation
are also defined.
Figure 7-2 Schematic of model layout for multi-wafer reactor

An energy balance is performed for each cell by integrating Equation 7-1 over each
type of control cell in accordance with the finite-volume method described by
Patankar.3 At faces of the control cells where heat conduction occurs, the heat
conduction flux is approximated by Fourier’s law. At control cell faces that lie on
radiating surfaces the heat flux is computed by considering the net radiation
exchange with the surrounding surfaces.
For opaque surfaces such as the wafers, the net radiation heat flux leaving the
surface of an element may be expressed as
Equation 7-2
4
q i = εσ T i – ε G i
where ε is the emissivity of the wafer material, σ is the Stefan-Boltzmann constant,

and G i is the irradiation incident on the i th surface of a wafer cell. The amount of
irradiation incident on a wafer element from other surfaces in the reactor is computed
by using the net-radiation exchange method. The expressions for irradiation on the
wafer cells are of the form
Equation 7-3
2m
- s 4 s
Gi = J tube F i – tube + σ ∑ εT j F i – j
j=1
Equation 7-4
2m
4 4 s +
ε tube σ T tube + ρ tube σ ∑ ε T j F tube – j + τ tube G tube
- j=1
J tube = -------------------------------------------------------------------------------------------------------------------
-
s
1 – ρ tube F tube – tube
-
where J tube is the local radiosity leaving the inside of the tube wall directly next to the
+
wafer and G tube is the local irradiation on the outside of the tube wall. The variables
ε tube , ρ tube , and τ tube are the emissivity, reflectivity, and transmissivity of the
s s s
semitransparent quartz tube. The variables F i – j , F tube – j and F tube – tube are the
respective specular shape factors for wafer-to-wafer, wafer-to-tube, and tube-to-tube
radiation exchange. The radiation heat flux absorbed on the outer rim of a wafer is
applied as a boundary condition at the outer radius of a wafer.
3.S. V. Patankar, Numerical Heat Transfer and Fluid Flow, Hemisphere Publishing Corporation,
New York, 1980.

An approximate expression for the absorbed heat flux is
Equation 7-5
4
q rim = εσ T rim – ε G rim
where T rim is the temperature of the wafer rim and G rim is the irradiation on the wafer
rim.
The specular shape factors for the calculations, which can in general be written as
s
F A – B , represent the fraction of diffuse energy leaving a surface A and arriving at
surface B by the direct path and all possible paths involving intermediate specular
reflections from other surfaces in the reactor. In the present model the reactor quartz
tube is considered to be a semitransparent diffuse gray emitter, while the wafer
surfaces are treated as opaque, diffuse emitters and specular (mirrorlike) reflectors. In
order to simplify the calculation, interior wafers in the load are only allowed to
exchange radiation with the portion of the tube wall located directly above them.
The wafers are treated as specular reflectors and therefore specular shape factors
between the wafers and reactor surfaces must be computed by summing the direct
contributions from surface images created by the mirror-like reflections from the
wafers (see Figure 7-2). The reflected images of the surfaces were constructed using
a ray tracing procedure discussed in Siegel and Howell.4 The appropriate
expressions for the specular shape factors are of the form
Equation 7-6
∞
s k k = odd , if i and j are on the same wafer;
Fi–j = ∑ ( 1 – ε ) Fi( k ) – j k = even , if i and j are on adjacent wafers.
k=1
Equation 7-7
∞
s k
F tube – j = ∑ ( 1 – ε ) Ftube( k ) – j
k=1
Equation 7-8
∞
s k
F tube – tube = F tube – tube + 2 ∑ ( 1 – ε ) Ftube ( k ) – tube
k=1
4.R. Siegel and J.R. Howell, Thermal Radiation Heat Transfer, Hemisphere Publishing Corporation,
New York, 1992.

where the terms F i ( k ) – j , F tube ( k ) – j , and F tube ( k ) – tube are used to represent the
direct exchange factors between the kth reflected images of a wafer or tube element
and the particular surface element in question. The direct exchange factors are
computed from analytic expressions found in Siegel and Howell4, p. 83 and Howell.5
Radiant energy balances between the quartz process tube and the heaters are also
computed by the net radiation exchange method. For the semitransparent quartz
+
process tube the radiosity leaving an element on the outside of the tube, G tube , is of
the form
Equation 7-9
- + 4
J tube ( z i ) = τ tube G tube ( z i ) + ρ tube G tube ( z i ) + ε tube σ T tube ( z i )
where z i is the axial coordinate of the center of the i th area element on the tube and
+ -
G tube and G tube are the respective irradiances on the outer and inner walls of the
tube. The radiosity leaving a surface element on the heaters is of the form
Equation 7-10
+ 4
J heater ( z i ) = ρ heater G heater ( z i ) + ε heater σ T heater ( z i )
The irradiation incident on a surface element of the quartz tube or heaters can be
expressed in general as
Equation 7-11
n
G ( zi ) = ∑ Fi – j J ( zj )
j=1
where F i – j is the diffuse configuration factor between surface element i and j , and
the summation occurs over all surface elements n in the field of view of surface i .
The net radiative heat flux leaving a surface element is computed from the radiosity
and irradiation and is given by an expression of the form
Equation 7-12
q ( zi ) = J ( zi ) – G ( zi )
If the radiosities are known on the tube and heater surface elements then
Equation 7-10 can be used in conjunction with Equation 7-11 to compute the net
radiative heat flux on the surface of each element. The radiosities are computed by
substituting the irradiation given by Equation 7-10 into Equation 7-8 and Equation 7-9
5.J. R. Howell, A Catalog of Radiation Configuration Factors, McGraw-Hill, New York, 1982.

to obtain an equation for the radiosity leaving each surface element on the heater and
quartz tube. Because of reflection and transmission between the surfaces, the
radiosity of each surface element is dependent on the radiosities from all other
surface elements as well as it own temperature. In accordance with the net radiative
exchange method, this results in a linear system of equations for the radiosities,
which can be expressed in matrix form as
Equation 7-13
[A][J] = [E]
The [ A ] matrix depends only on the surface element radiative properties ( ρ , τ , ε )
and the shapefactors between elements. The [ E ] matrix depends only on the
element radiative properties, element shapefactors, and the temperatures of the
elements. This linear system of equations is solved by using either the TWOPNT6 or
DASSL7, 8 numerical methods. For a given estimate of the element surface
temperatures, the lower and upper triangular matrices are used to compute the
surface radiosities by backward substitution. The radiosities are then used in
Equation 7-10 and Equation 7-11 to compute the net radiative heat flux on the surface
elements of the quartz tube and heaters. These radiative heat fluxes are then used in
the finite volume form of Equation 7-1 to compute an energy balance for the
temperature of each element on the quartz tube or heaters. Energy balances are also
formulated for the insulation elements where the convective and radiative heat flux
leaving the exterior surface of the insulation is given by an expression of the form
Equation 7-14
4
q = h ( T ins ( z i ) – T amb ) + ε ins σ T ins ( z i )
where T ins ( z i ) is the local insulation temperature, ε ins is the emissivity of the exterior
of the insulation, T amb is the ambient temperature, and h is the convective heat loss
coefficient.
Energy balances for the wafer elements are computed in a similar manner by first
using Equation 7-2, Equation 7-3, and Equation 7-4 to compute the net radiative heat
flux on the surfaces of the wafer elements. The radiative heat fluxes are then used in
the finite volume form of Equation 7-1 to formulate energy balances for the
temperature of each element in a wafer.
6.J. Dongarra, J. R. Bunch, C. B. Moler and G. W. Stewart, LINPACK Users Guide, Society for In-
dustrial and Applied Mathematics, Philadelphia, Pennsylvania, 1979.
7.K. E. Brenan, S. L. Campbell, and L. R. Petzold, Numerical Solution of Initial-Value Problems in
Differential-Algebraic Equations, North-Holland, New York, 1989.
8.L. R. Petzold, A Description of DASSL, Sandia National Laboratories Report SAND82-8637,
1982.

The element energy balances form a large system of nonlinear algebraic equations
for the temperatures of the wafers, quartz tubes, heaters, insulation and reactor
doors. Normally, a steady-state solution is desired, and the discretized system of
nonlinear equations is solved with a hybrid Newton-time integration procedure that is
embodied in the TWOPNT program. Energy input conditions for the heaters can be
specified in terms of reactor heater powers or heater temperatures. The TWOPNT
algorithm attempts to find the steady-state solution to the finite-difference equations
using Newton's method. If convergence failure occurs, a period of time integration is
used to condition the trial solution to one that is within the domain of convergence of
Newton's method. A series of time integration steps prior to attempting to solve the
steady-state equations. The TWOPNT controls affect the rate of convergence of the
solution, or in some instances whether or not a converged solution is obtained at all. A
complete description of these controls, and recommendations for their settings can be
found in the TWOPNT manual. The LPCVD Thermal Analyzer supplies a set of defaults
values for the TWOPNT controls that have been effective for solving this problem. A
detailed description of the relevant keyword phrases, along with the equivalent
TWOPNT control parameter as described in the TWOPNT manual, and the LPCVD
Thermal Analyzer default values are given in Section 3.9. Changes from the default
settings may be necessary to get a solution, or to speed the process of getting one.
Although the LPCVD processes are generally run under near-steady-state conditions,
there is a significant interest in understanding temperature drifts and heating/cooling
timescales in these systems. The LPCVD Thermal Analyzer thus includes a transient
option. In such cases, solutions are obtained using DASSL,7, p. 85, 8, p. 85 which is
designed for the numerical solution of implicit systems of differential/algebraic
equations. The DASSL solver involves fewer specifications than TWOPNT. A detailed
description of the relevant DASSL keyword phrases, along with the equivalent DASSL
control parameters and the LPCVD Thermal Analyzer default values are given in
Section 3.9.
7.2 Thermocouple Model

In some types of reactors a profile thermocouple rod is place between the two quartz
tubes. Set points for the profile thermocouples are used to control the reactor heaters
in an attempt to maintain a pre-specified wafer temperature. The profile
thermocouples measure a temperature that is different than the wafer temperature.
Therefore, it is important to know the relationship between the thermocouple and

wafer temperatures in order to properly control the heaters. The LPCVD Thermal
Analyzer provides information regarding this relationship by incorporating a simple
model that determines the profile thermocouple temperatures as part of the reactor
thermal simulation.
In the LPCVD Thermal Analyzer, the thermocouples are considered to be small

enough that they have negligible effect on the temperature of the surrounding reactor
elements. In addition, the transient thermal response of the thermocouples is
considered to be much faster than any of the other elements in the reactor. If heat
conduction and convection from the thermocouple are neglected then the absorbed
and emitted radiation from the surface of the thermocouple must balance according to
the relationship
Equation 7-15
4
G tc – σ T tc = 0
where G tc is the irradiation on the thermocouple and T tc is the temperature of the

thermocouple. In the LPCVD Thermal Analyzer, the thermocouple temperatures are
computed after the temperature distribution in the reactor has been found. Because
the solution for the reactor temperatures is known, the radiosities leaving the surfaces
of the two quartz tubes are known and can be used to compute the irradiation on the
thermocouple. The expression for the thermocouple irradiation is of the form
Equation 7-16
n
+
G tc = ∑ Ftc – j Jtube ( zj )
j=1
where J tube ( z j ) is the radiosity leaving a surface element on the quartz tube and
F tc – j represents the shapefactor from the thermocouple to the surface element on
the quartz tube. Shape factors between the thermocouples and quartz tube elements
are computed by treating each profile thermocouple as a small segment of the
cylindrical ring located between the two quartz (inner and outer) tubes at the axial grid
point closest to the user-specified position of the thermocouple.


CHEMKIN 4.0
8 LPCVD Furnace Model Equations

The LPCVD Furnace Model consists of two coupled 1-D models for the axial and
radial directions. Full two-dimensional reacting-flow simulations that resolve the
geometry of all of the wafers in the furnace would require substantial computing
resources. To allow more practical simulation, therefore, the LPCVD Furnace model
uses a simplified description of the gas flow. This allows simulation of complex
process chemistries relatively quickly on pc's or on single-processor workstations.
The approximations used, however, are reasonable, due to the fact that the subsonic,
rarefied, hot gases in LPCVD reactors are highly diffusive. For this reason, the gas
composition varies little over distances comparable to the wafer spacing. High
resolution of the flow field is therefore usually un-necessary, as it would capture
effects only of secondary importance to the deposition process.
The axial 1-D model predicts the transport in the annular region between the wafers
and the furnace wall and predicts deposition rates on the furnace wall along the entire
length of the reactor. The radial 1-D model describes the transport between the
wafers and yields deposition profiles in the radial direction across the surface of the
wafers. The model ignores buoyancy, so that the tube can have either a vertical or a
horizontal orientation. It does, however, allow for multiple gas injectors, which are
treated as radially symmetric gas sources. Temperature distributions within the
furnace can be input based on independent knowledge of the reactor, or they can be
obtained using the LPCVD Thermal Analyzer.
The LPCVD Furnace Model allows general description of the gas-phase and gas-
surface chemistry, as described in the CHEMKIN Input Manual. The LPCVD Furnace
Model also accounts for multicomponent gas transport properties, with user options to
specify mixture-averaged or multicomponent formulations. These options are
described in more detail in both the CHEMKIN Theory Manual and the CHEMKIN Input
Manual. The governing differential equations are solved over the computational grid
using the boundary-value steady-state solver, TWOPNT.

CHEMKIN 4.0 Chapter 8: LPCVD Furnace Model Equations
8.1 Governing Equations

The LPCVD Furnace Model is based on differential conservation equations for
reacting fluid flow. The LPCVD Furnace Model solves conservation equations for
mass, species, and (optionally) energy. For multi-component gases, the equation for
mass conservation is:
Equation 8-1
∂ρ
------ + div ( ρ v ) = 0
∂t
where ρ is the gas density in g/cm3, t is the time in sec, and v is the gas velocity
(vector) in cm/sec.
The species conservation is:
Equation 8-2
∂ ( ρ Yk ) ·
----------------- + div ( ρ Y k ( v + V k ) ) = ω k W k
∂t
Here, k is the index of a gas species, V k is the diffusion velocity of kth species
(vector) in cm/sec, W k is the molecular weight of kth species in g/mole, Y k is the
·
mass fraction of kth species, and ω k is the production rate of kth species in
mole/(cm3 sec).
The mass fractions in these equations satisfy a constraint
Equation 8-3
Kg
∑ Yk = 1
k=1
while the diffusion velocities are given as
Equation 8-4
Kg T
D jm W j D km W k Dk
Vk = ∑ ---------------- grad ( X j ) – ----------------
W WY k
- grad ( X k ) – ------------
ρ TY k
grad ( T )
j=1

Chapter 8: LPCVD Furnace Model Equations LPCVD Furnace Model Manual
for mixture-averaged formulation, or
Equation 8-5
Kg T
D k, j W k W j Dk
Vk = ∑ ------------------------ grad ( X j ) – ------------
W Yk
2 ρ TY k
grad ( T )
j=1
for the multicomponent formulation. Here D km is the averaged diffusion coefficient for
T
the kth species in cm2/sec, D k is the thermal diffusion coefficient for the kth species
in g/(cm sec), D k, j is the multicomponent diffusion coefficient in cm2/sec, for the kth
and jth species, n g is the number of gas species, T is the temperature in K , W k is
the mean molecular weight in g/mole, and X k is the mole fraction of kth species.
Note that since pressure is assumed to be constant, these diffusion velocities neglect
any effect of pressure gradient.
An optional equation for energy conservation, assuming no viscosity and uniform

pressure, completes the set of conservation equations.
Equation 8-6
⎛ Kg ⎞
∂--------------
( ρ h ) – div ( λ grad ( T ) ) + div ⎜ ρ h k Y k ( v + V k )⎟⎟ = 0
∂t ⎜ ∑
⎝k = 1 ⎠
where h is the mean enthalpy (mass units) of the gas mixture in ergs/g, h k is the
enthalpy of the kth species (mass units) in ergs/g, and λ is the thermal conductivity in
ergs/(cm K sec). Unless instructed otherwise (see CONSERVE ENERGY in Section 4.3.6),
the LPCVD Furnace Model omits this equation and assumes the gas temperature is
specified.
Equation 8-2, Equation 8-4, and Equation 8-5 do not satisfy the constraint that mass
fractions sum to 1 (Equation 8-3). The LPCVD Furnace Model therefore balances
equations and unknowns by dynamically discarding one species conservation
equation, specifically, the one for the species with the largest mass fraction, and
enforcing Equation 8-3 on this species.
8.2 TRANSPORT Options

The LPCVD Furnace Model offers two Transport formulation options for calculating
diffusion coefficients. The multicomponent option provides greater accuracy at the
expense of longer computing times. The mixture-averaged option is a good
approximation when a carrier gas is present and is also computed more efficiently.

Equation 8-4 uses ordinary diffusion coefficients, D km , that are inexpensive

combinations of binary diffusion coefficients. This formula is obtained by specifying
DIFFUSION COEFFICIENTS = MIXTURE-AVERAGED (see Section 4.3.6). Equation 8-5 uses
ordinary diffusion coefficients obtained from the TRANSPORT multicomponent option. It
is specified by DIFFUSION COEFFICIENTS = MULTICOMPONENT.
Finally, if the LPCVD Furnace Model includes an equation of energy conservation,

CONSERVE ENERGY = YES, then diffusion velocities may also include the effects of
thermal diffusion as in the term:
T
Dk
------------ grad ( T )
ρ TY k
This term is included by entering the keyword phrase INCLUDE THERMAL DIFFUSION =
YES. Even though the regular diffusion coefficients may be averages, the thermal
diffusion coefficients are always the ones predicted by the multicomponent
TRANSPORT option.
The equations are solved over the interior of an LPCVD reactor. This is a cylinder with
wafers inside as shown in Figure 1-1. The LPCVD Furnace Model therefore applies
the equations in cylindrical coordinates, where v r is the radial component of velocity
in cm/sec, v θ is the azimuthal component of velocity in rad/sec, and u is the axial
component of velocity in cm/sec. Moreover, the LPCVD Furnace Model supposes
rotational symmetry ( ∂ ⁄ ∂θ = 0 ) and no azimuthal flow ( v θ = 0 ).
To reduce computing time, however, the LPCVD Furnace Model does not solve
momentum equations, but instead assumes uniform pressure and reduces velocity to
a scalar quantity by imposing the direction of flow. Specifically, the LPCVD Furnace
Model supposes radial flow between wafers ( u = 0 ) and axial flow elsewhere
( v r = 0 ). This leaves K g + 2 equations to be solved for the species mass fractions,
the temperature and the (signed) magnitude of velocity.
As a result of these assumptions and approximations, the equations solved by the

LPCVD Furnace Model become these shown below (Equation 8-7 to Equation 8-10):
Equation 8-7 Algebraic identity among mass fractions

Kg
∑ Yk = 1
k=1

Equation 8-8 Equation of mass conservation
∂ρ- + div ( ρ v ) = 0
-----
∂t
Equation 8-9 Equations of species conservation with molecular and thermal diffusion
∂ ( ρ Yk ) ·
----------------- + div ( ρ Y k ( v + V k ) ) = ω k W k
∂t
Equation 8-10 Equation of energy conservation
⎛ Kg ⎞
∂--------------
( ρ h ) – div ( λ grad ( T ) ) + div ⎜ ⎟
∂t ⎜ ∑ ρ h Y
k k ( v + V )
k ⎟ = 0
⎝k = 1 ⎠
8.3 Boundary Conditions

The boundary conditions for these differential equations account for the chemical
deposition process due to surface chemistry. At the surface where chemistry occurs,
the surface may be an inhomogeneous medium composed of different types of sites
or phases. Several surface species may reside on a certain site type. A species may
occupy more than one site.
The equations of production for surface species is given by:
Equation 8-11
∂
---- ( Γ Z ) = s· k σ k
∂t n k
where Γ n is the density of the nth site in mole/cm2, k is the index of a surface
species, n is the index of a surface site (phase), s· k is the production rate of the kth
species in mole/(cm2 sec), σ l is the occupancy factor for the kth species, and Z k is
the site fraction of the kth species.
The species fractions associated with each kind of site additionally must satisfy an
algebraic constraint:
Equation 8-12
Ks
∑ δ k, n Z k = 1
k=1
where δ k, n is equal to 1, if species k belongs to site n and it is 0 otherwise. K s is the

number of surface species.

As with gases, the LPCVD Furnace Model dynamically replaces one equation for
surface species with an algebraic constraint as given in Equation 8-12, for each
surface site (phase). This leaves K s equations for K s surface fractions at each
surface point.
The boundary conditions for the flow equations stipulate matching fluxes of energy
and mass between the bounding surfaces and the gas.
Flows with reacting boundaries have non-zero velocities normal to the surface at the
boundary. The boundary condition for overall mass conservation at reacting surface is
given by:
Equation 8-13
Kg
ρ v ⋅ n̂ = ∑ s· k Wk
k=1
The boundary condition for species conservation at a reacting surface is given by:
Equation 8-14
ρ Y k v ⋅ n̂ = s· k W k
The energy balance is:
Equation 8-15
Kg Kg
⎛ ⎞
⎜ – λ grad ( T ) +
⎜ ∑ ρ hk Yk v⎟⎟ ⋅ n̂ = ∑ s· k hk Wk + hk ( Tsurf – T )
⎝ k=1 ⎠ k=1
where h k is the coefficient of heat transfer in erg ⁄ sec K , n̂ is the interior unit normal
vector in cm , s· k is the production rate of the kth gas species by surface reactions in
mole/(cm2 sec), and T surf is the temperature of the surface in K . These flux boundary
conditions ignore diffusion at the surface, hence only v rather than v + V k appears in
the left side of the second two equations. The gas affects surface composition
because the production rates, s· k , depend in part on the composition of the impinging
gas.

The LPCVD Furnace Model's flow equations do not model injectors in detail, for
example, as nozzles with boundary conditions on velocity. Instead, the LPCVD
Furnace Model accounts for injected gases by adding source terms to its
conservation equations. This is a reasonable simplification for the diffuse flows found
in LPCVD reactors. The LPCVD Furnace Model adds the injector's mass, species,
and energy flow rates, divided by the volume of the region over which injection occurs
(which is determined by the grid), to the appropriate conservation equations.
Similarly, the LPCVD Furnace Model accounts for gas outflow by adding a sink term
to the conservation equations throughout a certain region. The mass removed
balances gains and losses throughout the reactor—mass inflow less mass
deposition—-and must be determined by the simulation. The LPCVD Furnace Model
adds this sink term, and allows outflow, at one end of the reactor called the “far end.”
The fundamental unknowns or dependent variables in the equations are T , v , Y k , Z k

and the mass outflow. The other quantities either are specified or are related to the
unknowns by explicit formulas. The surface densities and factors, Γ n and σ k , are
specified with the chemical reactions in the Surface Kinetics Pre-processor input file.
The heat transfer coefficient, h k , varies with surface location and temperature. The
pressure, P , is specified with the reactor operating conditions (PRESSURE in
Section 4.3.5) and should be roughly in the range from 0.1 to 1.0 Torr. Surface
temperatures, T surf , also are specified with operating conditions. The LPCVD
Furnace Model allows different temperatures for different reacting surfaces. The
surfaces in the model are the reactor’s cylindrical sides, ends, and the wafers
themselves. The same TEMPERATURE can be specified for all surfaces, or a TEMPERATURE
FILE NAME can be specified that provides a list of temperatures for the reactor wall,
and an array of temperatures for the wafer load (see Section 4.3.5). The formula for
density, ρ , is the equation of state for an ideal gas: ρ = PW ⁄ RT , where P is the
pressure in dynes/cm2, and R is the universal gas constant, 8.314 • 107 ergs/mole K.
The CHEMKIN libraries evaluate this formula, as well thermodynamic and transport
properties based on local values of chemical species compostion and thermodynamic
state of the gas.
8.4 Numerical Solution

8.4.1 Discrete Equations
The governing differential equations are made discrete using control volumes in the
manner customary for reacting flow simulations. A differential conservation equation
such as

Equation 8-16
∂-----u- + div ( f ) = s
∂t
in which u is the quantity of the material conserved, f is the material’s flux vector, and
s is the source, is equivalent to integral equations
Equation 8-17
∂u
∫Ω -----
∂t
- dV + ∫ div ( f )dV
Ω
= ∫Ω sdV
for all “measurable” regions. With sufficient continuity and by Gauss' divergence
theorem, the integral equation can be rewritten
Equation 8-18
∂
∂ t ∫Ω
---- udV + ∫ f ⋅ n̂ dA = ∫Ω sdV
∂Ω
in which Ω is any sufficiently simple domain, ∂Ω is the domain's bounding surface,

and n̂ is the surface's outward-pointing, unit normal vector.9
The control volume approximation subdivides the domain of interest into a collection
of (usually) polyhedral cells, Ω 's, and then constructs an approximation to the integral
equation, above, for each cell. The approximation arises because in evaluating the
integrals
Equation 8-19
∫Ω udV + ∫∂Ω ( f ⋅ n̂ )dA = ∫Ω s dV

u and s are replaced by single values, u Ω and s Ω , uniformly distributed throughout
the sub-domain, Ω . Similarly, f is replaced by a single vector throughout each
polyhedral face. Moreover, if values for u and grad ( u ) are needed on a face, as when
evaluating a diffusive flux, then those values must be approximated in some way from
the cell values on either side. This process yields a collection of nondifferential
(discrete) equations to be solved for the approximations, u Ω .
u Ω should approximate u with increasing accuracy as all control volumes become

smaller. Thus if computing resources permit, control volumes should be small.
9.C. Hirsch, Numerical Computation of Internal and External Flows, John Wiley & Sons, Chiches-
ter, 1988.

The LPCVD Furnace Model's control volumes are determined by the radial and axial
grids, with a typical control volume shown in Figure 8-1. Faces determined by the
axial grid slice the reactor tube into cylindrical pieces. In the region of the wafer load,
faces determined by the radial grid further break these slices into rings. Figure 8-2 is a
detailed view of a cross-section through a control volume, showing how the cell faces
are chosen to lie midway between grid points, so that the grid points lie strictly inside
the resulting control volumes. Figure 8-3 shows how a typical LPCVD reactor would
be divided into control volumes. Details of grid determination are discussed in the
next section.
Figure 8-1 A typical control volume
Figure 8-2 A control volume cross section with coordinates for grid points and boundaries
zk+1
zk+1/2
zk
zk-1/2
zk-1
rj-1 rj-1/2 rj rj+1/2 rj+1

Figure 8-3 Typical division of an LPCVD reactor into control volumes
The figure on the left shows grid

points and cell faces only. The shaded
figure on the right also depicts wafer
positions (white), cells with injectors
(dark grey), and the outflow cell (dark
grey at top).
Figure 8-2 also shows the relative positioning of the unknowns in the model. The
unknown temperatures and mass fractions ( T and Y k ) in the LPCVD Furnace
Model's equations are presumed to lie at the grid points, whereas the radial and axial
velocities ( v r and u ) are presumed to lie at the faces. Faces perpendicular to the
radial axis have unknown v r but known u = 0 ; faces perpendicular to the axial axis
have known v r = 0 and unknown u . This illustration is more general than actually
occurs in the LPCVD Furnace Model. Due to the simplicity of the LPCVD Furnace
Model's grid, gas may not flow through all four of the r - z faces, in any control volume.
The overall discretization process is best illustrated by the equation for conservation
of species mass. The LPCVD Furnace Model first replaces the differential equation
(Equation 8-20) by an integral equation (Equation 8-21), and then approximates the
integrals (Equation 8-22). Table 8-1 shows the approximate integrals used in
Equation 8-22.

Equation 8-20 Conservation of species mass—differential

a b c
∂ρ Y k ·
------------ + div ρ Y k ( v + V k ) = ω k W k
∂t
Equation 8-21 Conservation of species mass—integral
a b c
∂ ·
∂ t ∫Ω k
---- ρ Y dV + ∫ ρ Y k ( v + V k ) ⋅ n̂ dA = ∫Ω ωk Wk dV
∂Ω
Equation 8-22 Conservation of species mass—approximation

a b c
earlier
ρ j, k dV j, k – ρ j, k dV j, k n s e w ·
- + app – app + app – app = ω k W k dV j, k
-------------------------------------------------------
time interval
Table 8-1 Approximate integrals for conservation of species mass equation
Symbol Approximate Integrals
app
n ρ j, k + 1 ⁄ 2 ( v + V k ) j, k + 1 ⁄ 2 dr j
app
s ρ j, k – 1 ⁄ 2 ( v + V k ) j, k – 1 ⁄ 2 dr j
app
e ρ j + 1 ⁄ 2, k ( v + V k ) j + 1 ⁄ 2, k dz j + 1 ⁄ 2, k
app
w ρ j – 1 ⁄ 2, k ( v + V k ) j – 1 ⁄ 2, k dz j – 1 ⁄ 2, k
The subscripts in the approximate integrals index the locations shown in Figure 8-2.
By convention, velocity is positive when in the direction of increasing r or z , so the
signs in the boundary integral above vary with v ⋅ n̂ . Velocity at a cell face is a
fundamental unknown, and is in either the axial or radial direction depending on the
surface's orientation. For example, v j, k – 1 ⁄ 2 represents a radial velocity, v r . The
LPCVD Furnace Model obtains other quantities at faces, such as density ρ , by
applying the appropriate subroutines to temperatures and mass fractions, T and Y k ,
averaged from the grid points on either side. The evaluation of diffusion velocities, V k ,
is therefore quite complicated. Factors in the approximate integrals such as dV j, k and
dr j represent the following volumes and areas in Equation 8-23 through
Equation 8-28.

Equation 8-23
rj + 1 + rj 2 rj + rj – 1 2 zk + 1 + zk zk + zk – 1
dV j, k = π ⎛ ---------------------⎞ – ⎛ --------------------⎞ ⎛ ----------------------⎞ – ⎛ ----------------------⎞
⎝ 2 ⎠ ⎝ 2 ⎠ ⎝ 2 ⎠ ⎝ 2 ⎠
Equation 8-24
rj + 1 + rj 2 rj + rj – 1 2
dr j = π ⎛⎝ ---------------------⎞⎠ – ⎛⎝ --------------------⎞⎠
2 2
Equation 8-25
zk + 1 + zk zk + zk – 1
dz j – 1 ⁄ 2, k = π ( r j + r j – 1 ) ⎛⎝ ----------------------⎞⎠ – ⎛⎝ ----------------------⎞⎠
2 2
Equation 8-26
zk + 1 + zk zk + zk – 1
dz j + 1 ⁄ 2, k = π ( r j + 1 + r j ) ⎛ ----------------------⎞ – ⎛ ----------------------⎞
⎝ 2 ⎠ ⎝ 2 ⎠
If a cell face coincides with a reacting surface, then the LPCVD Furnace Model does
not make the substitution shown in Equation 8-27 that converts Equation 8-21 to
Equation 8-22. Instead, the terms in Equation 8-28 are used, representing flows to or
from the surface.
Equation 8-27
n s e w
ρ Y k ( v + V k ) ⋅ n̂dA ≈ app – app + app – app
Equation 8-28
ρ Y k ( v + V k ) ⋅ n̂dA = s· k W k dA ⇒ – ( s· k W k ) j, k + 1 ⁄ 2 dr j – ( s· k W k ) j, k – 1 ⁄ 2 dr j –
( s· k W k ) j + 1 ⁄ 2, k dz j + 1 ⁄ 2, k – ( s· k W k ) j – 1 ⁄ 2, k dz j – 1 ⁄ 2, k
All these terms have the same negative sign because the velocity, v , in the boundary
equation by convention points into the cell ( s· k > 0 means the surface is a source of
gas), which opposes the outward-pointing, unit normal vector, n̂ .
A major economy in the LPCVD Furnace Model's formulation is the ability to use one
control volume to represent regions between several consecutive wafers. As
illustrated in Figure 8-3, cells adjacent to injectors coincide with inter-wafer regions,
while cells away from injectors span several inter-wafer regions. The approximate
integral equations for these large cells lump their wafers’ reacting surfaces into just

two surfaces. For purposes of printing, plotting and obtaining surface temperature
data (from the TEMPERATURE FILE), the lumped surfaces lie at axially opposite sides of
the large cells. This approximation is acceptable when, as is usually the case,
deposition and temperature vary little among adjacent wafers.
8.4.2 Grid Description

The LPCVD Furnace Model chooses grids automatically. The LPCVD Furnace Model
usually employs a grid that has two parts: a radial grid for the wafers and an axial grid
for the reactor tube. If the radial and axial grids have n r and n z points, respectively,
and if the chemistry model has K g and K s gas and surface species, respectively, then
the LPCVD Furnace Model needs memory space and computing time roughly
2
proportional to n r n z ( K g + K s ) . The choice of grid represents a trade-off between
computing resources and simulation accuracy. More points require more computing
time and memory space, but they afford better approximations to the underlying
differential equations. More points improve accuracy only so far, however, because a
simulation’s overall accuracy depends on many things besides grids. In any case, the
LPCVD Furnace Model always chooses its grids so as to model end wafers and
wafers near injectors without compromise.
The LPCVD Furnace Model chooses its grids according to some limitations and
specifications. Limits bound distances between adjacent points and ratios of adjacent
distances. Specifications impose distances between points at boundaries. These
selection criteria are both cosmetic and critical: grid spacing and variation in spacing
affect the accuracy of the LPCVD Furnace Model's approximations to the differential
equations. Thus, at certain places in the reactor (for example, at the ends), some
instructions specify the distance, x n – 1 – x n , between consecutive grid points x n – 1
and x n . At all places in the reactor, other instructions bound the distance, x n – 1 – x n ,
as well as the ratios of consecutive distances, x n – 1 – x n ⁄ x n – x n + 1 . The LPCVD
Furnace Model tries to find economically small grids subject to these restrictions.
The wafer radius and three parameters determine the radial grid. The LPCVD
Furnace Model places one point at the wafers’ edge and one at the wafers’ center.
The MAXIMUM RADIAL STEP is the largest step size to be used in the radial direction.
The STEP AT WAFER EDGE is the distance between the edge point and its nearest
neighbor. The MAXIMUM RADIAL STEP RATIO limits ratios of distances between adjacent
points. For example, for 200 mm wafers and for the default parameters (MAXIMUM
RADIAL STEP = 2.0, MAXIMUM RADIAL STEP RATIO = 3.0, STEP AT WAFER EDGE = 0.5)
the LPCVD Furnace Model chooses the grid with the eight points in Figure 8-4. As
intended, steps between points range from 2.0 cm at the center down to 0.5 cm at the
edge, and ratios of adjacent steps do not exceed 3.0 cm.

Figure 8-4 Radial grid points for 20 cm diameter wafers chosen with default grid parameters
The instruction ANNULAR PROBLEM ONLY allows the LPCVD Furnace Model to
economize by discarding the radial grid entirely. This is useful when developing new
chemistry models, because simulations can be performed rapidly. With this option,
the LPCVD Furnace Model does not address intra-wafer deposition uniformity.
Several keywords control spacing in the axial grid. These are illustrated in Figure 8-5,
where the dots indicate the positions of the grid points. Separate spacing and ratio
limits apply before, after and among the wafers. “Before wafers” means the region
between the wafer load and the reactor’s “near end” (small axial position), while “after
wafers” means the corresponding region at the reactor’s other end (large axial
position). Thus, the MAXIMUM AXIAL STEP BEFORE WAFERS bounds the distance between
grid points at one end of the reactor, while the MAXIMUM AXIAL STEP RATIO BEFORE
WAFERS bounds the ratios of distances between grid points in that region. Likewise, the
MAXIMUM AXIAL STEP AMONG, and AFTER WAFERS can be used to bound the grid spacing
among or after the wafer load. Smaller steps provide better resolution, but with more
grid points, they also require longer computing time.
The LPCVD Furnace Model economizes by using a few grid points to represent
several wafers. Along the wafer load, each axial grid point corresponds to a copy of
the radial grid that models a typical wafer (and an interwafer region) for a collection of
consecutive wafers. This is an acceptable approximation because wafers usually
differ little from those nearby. Where more variation is likely (near injectors and at the
ends of the wafer load), the LPCVD Furnace Model should be instructed to space
axial points more closely. The STEP AT OVEN ENDS specifies the spacing at both reactor
ends.

Figure 8-5 Axial grid points for a typical LPCVD reactor
Axial grid points chosen with

default grid parameters for a
typical LPCVD reactor. The
darker shading indicates the
extent of the wafer load.
The LPCVD Furnace Model can be made to model each wafer individually, in two
ways. Either the MAXIMUM AXIAL STEP AMONG WAFERS can be set to the WAFER SPACING,
or the MAXIMUM AXIAL STEP RATIO AMONG WAFERS can be set to 1.0. In either case, the
number of axial grid points will be at least the number of wafers, and the LPCVD
Furnace Model may need a large amount of memory space and a long computing
time.
The placement of an injector relative to the grid depends on whether it is along or

apart from the wafer load.
a. If an injector lies along the wafer load, its axial position is relocated exactly
between wafers, and its radial position is indeterminate in the space between
the wafer edges and the reactor wall.

b. If an injector is positioned away from the wafer load, its axial position is as
specified, and its radial position is indeterminate.
There is no accounting for circumferential position because the LPCVD Furnace

Model is defined to have axial symmetry. Since the LPCVD Furnace Model assumes
uniform gas concentrations within each control volume, injector positions are
indeterminate within the enclosing cell. This means deposition predictions are
insensitive to small changes in injector position. Injectors must be moved across cell
boundaries to alter the predicted deposition rates.
The LPCVD Furnace Model selects its axial grid to fit small cells around injectors. If
an injector lies along the wafer load, then the enclosing cell’s width is the WAFER
SPACING; otherwise the width is set to the STEP AT INJECTORS. As an example, if an
injector is positioned at 20 cm (not near the wafers), and if the STEP AT INJECTORS is
2 cm (the default), then the axial grid has points at 18, 20 and 22 cm. In contrast, if an
injector is nominally positioned at 40 cm somewhere along the wafer load, and if
wafers lie at 40 cm with 1 cm spacings, then the LPCVD Furnace Model moves the
injector midway between two wafers-in this case to 40.5 cm. (This is done because
the LPCVD Furnace Model aligns axial grid points with the gaps between wafers-not
with the wafers themselves.) The WAFER SPACING is the grid spacing at injectors
positioned among wafers; for this reason the grid has points at 39.5, 40.5 and 41.5 cm
in this case.
If the location of an injector is altered within a pre-defined reactor model, the LPCVD
Furnace Model does not re-adjust its grid to reflect the new injector position. Moving
an injector may place it in a larger cell where the effect of injected gas is less
pronounced because of dilution effects. This change-in-dilution effect can disguise the
true effects of changing the injector location. Thus, studies designed to optimize
injector placement should use grids with uniformly small spacings.
Several of the keywords for reactor geometry and grid points must be consistent. For
example, the MAXIMUM AXIAL STEP BEFORE WAFERS must be larger than:
a. the STEP AT OVEN ENDS,

b. the WAFER SPACING and, if an injector lies before the wafers, then
c. the STEP AT INJECTORS.
Problems with grids and dimensions can also be expected when geometric features
are particularly close together. For example, the smallest acceptable distance
between an end wafer and the reactor end is the STEP AT OVEN ENDS plus half the
WAFER SPACING. This minimal configuration is shown on the left side of Figure 8-6. The

right side of that figure shows the normal case in which the wafer load lies further from
the reactor end. In addition, a gas injector can not be placed away from the wafer load
but very close to an end wafer. In this case, the closest acceptable spacing is half the
WAFER SPACING (which then must match the STEP AT INJECTORS). Usually, it is best to
accept some loss of geometric fidelity by placing such injectors level with an end
wafer (in which case the LPCVD Furnace Model will move them to the space between
that wafer and the next).
Figure 8-6 Minimal configuration and normal wafer load for the LPCVD Furnace Model
On the left is the smallest

acceptable distance
between an end wafer and
the reactor end, which is
the STEP AT OVEN ENDS
plus half the WAFER
SPACING. On the right is
the normal case in which
the wafer load lies further
from the reactor end.
8.4.3 Numerical Solver

The LPCVD Furnace Model uses the TWOPNT package to solve the discrete equations
described above. TWOPNT is documented in a separate manual, so we only include a
brief description here. TWOPNT uses Newton's method to find a steady-state solution.
If this is not immediately successful, it uses time integration to find good guesses from
which to begin Newton's iteration. Finding a solution may involve a number of
iterations between the two methods.
The TWOPNT program has controlling parameters that can be varied to obtain
solutions more quickly or to improve convergence behavior. A complete description of
these parameters, and recommendations for setting them, can be found in the
TWOPNT manual. The LPCVD Furnace Model supplies defaults that have been found
effective for these systems. Section 4.4 lists the relevant TWOPNT controlling
parameters along with the the LPCVD Furnace Model default values and the
keywords that change them. Changes to TWOPNT's parameters remain in effect for
subsequent simulations run from a given input file unless they are changed again.
RESET THE DEFAULTS undoes any changes to the LPCVD Furnace Model's choices.
When the LPCVD Furnace Model begins, it always assumes its default choices when
more than one model is being run sequentially. The files that store reactor model
solutions do not store the values of the TWOPNT controlling parameters.


CHEMKIN 4.0
Index
Index
A D
ambient temperature 85 DASSL 86
averaged deposition rate 59, 60, 61, 104
diffusion coefficients 91 diagnostic output file 40
axial coordinate 81, 84 diffusion
azimuthal component 92 coefficients
averaged 91
binary 92
B multicomponent 91
batch furnace thermal 91, 92
multi-wafer low-pressure 9 velocity 90
binary discrete equations 95
diffusion coefficients 92
blocks
keywords 18 E
boundary element
condition 82 tube 84
heater-insulation 80 wafer 84
boundary conditions 93 emissivity 82, 85
bulk species 42 energy conservation equations 93
enthalpy 91
equations
C discrete 95
chemical energy conservation 93
vapor deposition 9 governing 90
CHEMKIN mass conservation 90, 93
Graphical Post-processor 15 nonlinear algebraic 86
CHEMKIN initialization keyword phrases of state for an ideal gas 95
GAS KINETICS DATAFILE = 43 species conservation 93
GAS TRANSPORT DATAFILE = 43 species mass 99
INITIALIZE CHEMKIN 43
SURFACE KINETICS DATAFILE = 43
coefficient F
heat loss 85 files
condition, boundary 82 diagnostic output 40
conditions, boundary 93 fractions
conductivity mass 90, 91, 98
thermal 91 species 93
CVD 9

CHEMKIN 4.0 Index
G DEPOSIT RATES AVERAGED OVER WA-

gas FER SIDES = 60
species 90 FILE NAME FOR 1D GAS DATA = 60
FILE NAME FOR 1D SURFACE DATA
Gauss 96
= 60
get a model keyword phrases
CHANGE A MODEL 44 FILE NAME FOR 2D GAS DATA = 61
FILE NAME FOR 2D SURFACE DATA
DEFINE A MODEL 44
= 61
FILE NAME = 44
PLOT THE SOLUTION 60
READ A MODEL 44
WRITE THE TECPLOT FILES 60
governing equations 90
print deposition uniformity
Graphical Post-processor
FIRST USABLE WAFER = 59
CHEMKIN 15
LAST USABLE WAFER = 59
grid description 101
PRINT DEPOSITION UNIFORMITY 59
USABLE WAFER RADIUS = 60
H print the solution
heat PRINT THE SOLUTION 59
conduction 82 solve the model
flux 81, 82, 84 FIND THE STEADY-STATE
loss coefficient 85 SOLUTION 34
heater-insulation boundary 80 FIND THE TRANSIENT SOLUTION 34
heaters 86 solve the problem
INITIAL STRIDE = 55
I INITIAL TIME STEPS = 56
ideal gas MAXIMUM STRIDE = 55
equations 95 MINIMUM STRIDE = 55
insulation 86 RESET THE DEFAULTS 54
temperature 85 SEARCH FOR THE STEADY STATE = 56
SOLVE THE MODEL 54
K SPECIFY THE TWOPNT CONTROLS 54
keyword STEADY STATE ABSOLUTE CONVER-
blocks 18, 41 GENCE TEST = 56
dispose of model 42 STEADY STATE JACOBIAN RETIRE-
get reactor model 41 MENT AGE = 57
initialization 41 STEADY STATE RELATIVE CONVER-
ouput results 42 GENCE TEST = 57
solve the problem 42 STRIDE DECREASE FACTOR = 55
phrases 17 STRIDE INCREASE FACTOR = 55
rules 17, 41 TIME DEPENDENT ABSOLUTE CON-
syntax 17, 41 VERGENCE TEST = 57
keywords TIME DEPENDENT JACOBIAN RETIRE-
CHEMKIN initialization MENT AGE = 57
GAS KINETICS DATAFILE = 43 TIME DEPENDENT RELATIVE CONVER-
GAS TRANSPORT DATAFILE = 43 GENCE TEST = 58
INITIALIZE CHEMKIN 43 TIME STEPS AFTER FAILING TO CON-
SURFACE KINETICS DATAFILE = 43 VERGE = 56
get a model TIME STEPS BEFORE STRIDE INCREASE
CHANGE A MODEL 44 = 56
DEFINE A MODEL 44 specify the DASSL controls
FILE NAME = 44 ABSOLUTE ERROR = 39
READ A MODEL 44 INTEGRATION STOP TIME = 39
plot the solution MAXIMUM ORDER OF TIME INTEGRA-

Index Input Manual
TION = 39 SPECIFY THE GUESS FOR SURFACE (site

RELATIVE ERROR = 39 name) SITE FRACTIONS 50
SPECIFY THE DASSL CONTROLS 39 specify the heater conditions
TIME INTERVAL FOR OUTPUT = 39 POWER(#) = 31
specify the end cap conditions SPECIFY THE HEATER POWERS 31
POWER TO ENTRANCE CAP = 33 SPECIFY THE HEATER
POWER TO EXIT CAP = 33 TEMPERATURES 32
SPECIFY THE CAP POWERS 33 T(#) = 32
SPECIFY THE CAP TEMPERATURES 33 Z(#) = 32
TEMPERATURE OF ENTRANCE CAP ZBEG(#) = 31
= 33 ZEND(#) = 31
TEMPERATURE OF EXIT CAP = 33 specify the initial conditions
specify the geometry AMBIENT TEMPERATURE = 30
FAR END WAFER POSITION = 45 SPECIFY THE INITIAL CONDITIONS 30
NEAR END WAFER POSITION = 44 TEMPERATURE OF END CAPS = 30
NUMBER OF WAFERS = 45 TEMPERATURE OF HEATERS = 30
OVEN LENGTH = 45 TEMPERATURE OF INSULATION = 30
OVEN RADIUS = 45 TEMPERATURE OF QUARTZ = 30
SPECIFY THE GEOMETRY 44 TEMPERATURE OF WAFERS = 30
WAFER RADIUS = 45 specify the injector
WAFER SPACING = 46 (gas species name) = 47
WAFER THICKNESS = 46 FLOW RATE = 47
specify the grid NAME = 46
ANNULAR PROBLEM ONLY = 48 POSITION = 47
MAXIMUM AXIAL STEP AFTER WA- SPECIFY AN INJECTOR 46
FERS = 48 TEMPERATURE = 47
MAXIMUM AXIAL STEP AMONG WA- specify the material properties
FERS = 48 CONSERVE ENERGY = 53
MAXIMUM AXIAL STEP BEFORE WA- DIFFUSION COEFFICIENTS = 53
FERS = 48 INCLUDE KNUDSEN DIFFUSION = 54
MAXIMUM AXIAL STEP RATIO AFTER INCLUDE THERMAL DIFFUSION = 53
WAFERS = 48 SCALE FACTOR FOR REACTION RATES
MAXIMUM AXIAL STEP RATIO AMONG = 54
WAFERS = 49 SPECIFY THE MATERIAL
MAXIMUM AXIAL STEP RATIO BEFORE PROPERTIES 53
WAFERS = 49 specify the operating conditions
MAXIMUM RADIAL STEP = 49 PRESSURE = 51
MAXIMUM RADIAL STEP RATIO = 49 SPECIFY THE OPERATING
NUMBER OF POINTS IN THE ENTRANCE CONDITIONS 51
REGION = 20 TEMPERATURE = 51
NUMBER OF POINTS IN THE EXIT RE- TEMPERATURE FILE NAME = 52
GION = 20 specify the reactor
NUMBER OF RADIAL POINTS ACROSS ABSORPTANCE OF FIRST QUARTZ
WAFERS = 20 TUBE = 27
NUMBER OF WAFERS = 20 ABSORPTANCE OF SECOND QUARTZ
SPECIFY THE GRID 19, 47 TUBE = 28
STEP AT INJECTORS = 49 DENSITY ENTRANCE CAP MATERIAL
STEP AT OVEN END = 50 = 28
STEP AT WAFER EDGE = 50 DENSITY OF EXIT CAP MATERIAL = 28
specify the guess DENSITY OF HEATER MATERIAL = 25
(gas species name) = 50 DENSITY OF INSULATION MATERIAL
(site species name) = 51 = 26
SPECIFY THE GUESS FOR GAS MOLE DENSITY OF INSULATION ON EN-
FRACTIONS 50 TRANCE CAP = 28

CHEMKIN 4.0 Index
DENSITY OF INSULATION ON EXIT CAP SPECIFIC HEAT OF INSULATION MATE-

= 28 RIAL = 25
DENSITY OF QUARTZ TUBE MATERIAL SPECIFIC HEAT OF QUARTZ TUBE MA-
= 26 TERIAL = 26
DENSITY OF WAFER MATERIAL = 25 SPECIFIC HEAT OF WAFER MATERIAL
EMISS. OF ENTRANCE CAP OUTER SKIN = 25
= 29 SPECIFY THE REACTOR 21
EMISS. OF ENTRANCE SECTION OUTER THERMAL CONDUCTIVITY OF EN-
SKIN = 24 TRANCE CAP = 28
EMISS. OF EXIT CAP OUTER SKIN = 29 THERMAL CONDUCTIVITY OF EN-
EMISS. OF EXIT SECTION OUTER SKIN TRANCE CAP INSULATION = 29
= 24 THERMAL CONDUCTIVITY OF EXIT
EMISS. OF MAIN SECTION OUTER SKIN CAP = 28
= 24 THERMAL CONDUCTIVITY OF EXIT
EMISS. OF REACTOR ENTRANCE AND CAP INSULATION = 29
EXIT CAPS = 23 THERMAL CONDUCTIVITY OF HEATER
EMISS. OF REACTOR HEATERS = 23 MATERIAL = 25
EMISS. OF WAFERS = 23 THERMAL CONDUCTIVITY OF INSULA-
ENTRANCE CAP CONVECTIVE HEAT TION MATERIAL = 26
LOSS COEF. = 24 THERMAL CONDUCTIVITY OF QUARTZ
ENTRANCE SECTION CONVECTIVE TUBE MATERIAL = 26
HEAT LOSS COEF. = 24 THERMAL CONDUCTIVITY OF WAFER
EXIT CAP CONVECTIVE HEAT LOSS MATERIAL = 25
COEF. = 25 THICKNESS ENTRANCE CAP = 22
EXIT SECTION CONVECTIVE HEAT THICKNESS EXIT CAP = 22
LOSS COEF. = 24 THICKNESS INSULATION ON EN-
HEATER INNER RADIUS = 21 TRANCE CAP = 22
HEATER OUTER RADIUS = 22 THICKNESS INSULATION ON EXIT CAP
INNER RADIUS OF FIRST QUARTZ = 22
TUBE = 26 TRANSMITTANCE OF FIRST QUARTZ
INNER RADIUS OF SECOND QUARTZ TUBE = 26
TUBE = 27 TRANSMITTANCE OF SECOND QUARTZ
INSULATION THICKNESS ON HEATERS TUBE = 27
= 22 TUBE LENGTH = 22
LOCATION OF FIRST WAFER = 23 WAFER RADIUS = 23
LOCATION OF LAST WAFER = 23 WAFER THICKNESS = 23
MAIN SECTION CONVECTIVE HEAT specify the thermocouple locations
LOSS COEF. = 24 SPECIFY THE THERMOCOUPLE
OUTER RADIUS OF FIRST QUARTZ LOCATIONS 34
TUBE = 26 Z(#) = 34
OUTER RADIUS OF SECOND QUARTZ specify the TWOPNT controls
TUBE = 27 DIVISOR FOR DECREASE OF TIME STEP
REFLECTANCE OF FIRST QUARTZ SIZE = 37
TUBE = 27 INFORMATION PRINTING DEPTH = 35
REFLECTANCE OF SECOND QUARTZ INITIAL NUMBER OF TIME STEPS = 36
TUBE = 27 INITIAL TIME STEP SIZE = 37
SPECIFIC HEAT OF ENTRANCE CAP = 29 MAXIMUM TIME STEP SIZE = 36
SPECIFIC HEAT OF ENTRANCE CAP IN- MINIMUM TIME STEP SIZE = 37
SULATION = 29 MULTIPLIER FOR INCREASE OF TIME
SPECIFIC HEAT OF EXIT CAP = 29 STEP SIZE = 37
SPECIFIC HEAT OF EXIT CAP INSULA- SOLUTION PRINTING DEPTH = 35
TION = 29 SPECIFY THE TWOPNT CONTROLS 35
SPECIFIC HEAT OF HEATER MATERIAL STEADY STATE ABSOLUTE CONVER-
= 25 GENCE TEST = 36

Index Input Manual
STEADY STATE JACOBIAN RETIRE- P

MENT AGE = 36
Patankar 82
STEADY STATE RELATIVE CONVER-
phrases
GENCE TEST = 36
keywords 17
TIME DEPENDENT ABSOLUTE CON-
plot the solution keyword phrases
VERGENCE TEST = 38
DEPOSIT RATES AVERAGED OVER WAFER
TIME DEPENDENT JACOBIAN RETIRE- SIDES = 60
MENT AGE = 38
FILE NAME FOR 1D GAS DATA = 60
TIME DEPENDENT RELATIVE CONVER-
FILE NAME FOR 1D SURFACE DATA = 60
GENCE TEST = 38
FILE NAME FOR 2D GAS DATA = 61
TIME STEPS AFTER CONVERGENCE
FILE NAME FOR 2D SURFACE DATA = 61
FAILURE = 38
PLOT THE SOLUTION 60
TIME STEPS BEFORE STEP SIZE IN-
WRITE THE TECPLOT FILES 60
CREASES = 37
print deposition uniformity keyword phrases
summary of rules 18, 42 FIRST USABLE WAFER = 59
write/destroy the model
LAST USABLE WAFER = 59
DESTROY THE MODEL 61
PRINT DEPOSITION UNIFORMITY 59
FILE NAME = 61
USABLE WAFER RADIUS = 60
WRITE THE MODEL 61
print the solution keyword phrases
PRINT THE SOLUTION 59
L profile
temperature, OVEND 40
LPCVD reactor 80, 92, 97
program
input 17
M output 17
mass structure 11
conservation equations 90, 93
fraction 90, 91, 98 Q
model
reactor 79 quartz tubes 81, 84, 86
thermalcouple 86
molecular weight 90 R
multicomponent
radial velocity 99
diffusion coefficients 91
radiosity 84
multi-wafer rate
low-pressure batch furnace 9 deposition 59, 60, 61, 104
multi-wafer reactor 80 reactor
doors 86
N LPCVD 80, 92, 97
model 79
nonlinear algebraic equations 86
multi-wafer 80
numerical
solution 95 surfaces 83
temperature 79
solver 105
thermocouples 79
reflectivity 82
O rod, thermocouple 86
output rules
files 40 keywords 17, 41
diagnostic 40
OVEND S
temperature profile 40
Siegel and Howell 83
solve the model keyword phrases

CHEMKIN 4.0 Index
FIND THE STEADY-STATE SOLUTION 34 FAR END WAFER POSITION = 45

FIND THE TRANSIENT SOLUTION 34 NEAR END WAFER POSITION = 44
solve the problem keyword phrases NUMBER OF WAFERS = 45
INFORMATION PRINTING DEPTH = 58 OVEN LENGTH = 45
INITIAL STRIDE = 55 OVEN RADIUS = 45
INITIAL TIME STEPS = 56 SPECIFY THE GEOMETRY 44
MAXIMUM STRIDE = 55 WAFER RADIUS = 45
MINIMUM STRIDE = 55 WAFER SPACING = 46
RESET THE DEFAULTS 54 WAFER THICKNESS = 46
SEARCH FOR THE STEADY STATE = 56 specify the grid keyword phrases
SOLUTION PRINTING DEPTH = 58 ANNULAR PROBLEM ONLY = 48
SOLVE THE MODEL 54 MAXIMUM AXIAL STEP AFTER WAFERS
SPECIFY THE TWOPNT CONTROLS 54 = 48
STEADY STATE ABSOLUTE CONVER- MAXIMUM AXIAL STEP AMONG WAFERS
GENCE TEST = 56 = 48
STEADY STATE JACOBIAN RETIREMENT MAXIMUM AXIAL STEP BEFORE WAFERS
AGE = 57 = 48
STEADY STATE RELATIVE CONVERGENCE MAXIMUM AXIAL STEP RATIO AFTER WA-
TEST = 57 FERS = 48
STRIDE DECREASE FACTOR = 55 MAXIMUM AXIAL STEP RATIO AMONG
STRIDE INCREASE FACTOR = 55 WAFERS = 49
TIME DEPENDENT ABSOLUTE CONVER- MAXIMUM AXIAL STEP RATIO BEFORE
GENCE TEST = 57 WAFERS = 49
TIME DEPENDENT JACOBIAN RETIRE- MAXIMUM RADIAL STEP = 49
MENT AGE = 57 MAXIMUM RADIAL STEP RATIO = 49
TIME DEPENDENT RELATIVE CONVER- NUMBER OF POINTS IN THE ENTRANCE RE-
GENCE TEST = 58 GION = 20
TIME STEPS AFTER FAILING TO CON- NUMBER OF POINTS IN THE EXIT REGION
VERGE = 56 = 20
TIME STEPS BEFORE STRIDE INCREASE NUMBER OF RADIAL POINTS ACROSS WA-
= 56 FERS = 20
species NUMBER OF WAFERS = 20
bulk 42 SPECIFY THE GRID 19, 47
conservation equations 93 STEP AT INJECTORS = 49
fractions 93 STEP AT OVEN END = 50
gas 90 STEP AT WAFER EDGE = 50
mass equations 99 specify the guess keyword phrases
surface 51, 93, 101 (gas species name) = 50
specify the DASSL controls keyword phrases (site species name) = 51
ABSOLUTE ERROR = 39 SPECIFY THE GUESS FOR GAS MOLE
INTEGRATION STOP TIME = 39 FRACTIONS 50
MAXIMUM ORDER OF TIME INTEGRATION SPECIFY THE GUESS FOR SURFACE (site
= 39 name) SITE FRACTIONS 50
RELATIVE ERROR = 39 specify the heater conditions keyword phrases
SPECIFY THE DASSL CONTROLS 39 POWER(#) = 31
TIME INTERVAL FOR OUTPUT = 39 SPECIFY THE HEATER POWERS 31
specify the end cap conditions keyword phrases SPECIFY THE HEATER TEMPERATURES 32
POWER TO ENTRANCE CAP = 33 T(#) = 32
POWER TO EXIT CAP = 33 Z(#) = 32
SPECIFY THE CAP POWERS 33 ZBEG(#) = 31
SPECIFY THE CAP TEMPERATURES 33 ZEND(#) = 31
TEMPERATURE OF ENTRANCE CAP = 33 specify the initial conditions keyword phrases
TEMPERATURE OF EXIT CAP = 33 AMBIENT TEMPERATURE = 30
specify the geometry keyword phrases SPECIFY THE INITIAL CONDITIONS 30

Index Input Manual
TEMPERATURE OF END CAPS = 30 INNER RADIUS OF FIRST QUARTZ TUBE

TEMPERATURE OF HEATERS = 30 = 26
TEMPERATURE OF INSULATION = 30 INNER RADIUS OF SECOND QUARTZ TUBE
TEMPERATURE OF QUARTZ = 30 = 27
TEMPERATURE OF WAFERS = 30 INSULATION THICKNESS ON HEATERS = 22
specify the injector keyword phrases LOCATION OF FIRST WAFER = 23
(gas species name) = 47 LOCATION OF LAST WAFER = 23
FLOW RATE = 47 MAIN SECTION CONVECTIVE HEAT LOSS
NAME = 46 COEF. = 24
POSITION = 47 OUTER RADIUS OF FIRST QUARTZ TUBE
SPECIFY AN INJECTOR 46 = 26
TEMPERATURE = 47 OUTER RADIUS OF SECOND QUARTZ TUBE
specify the operating conditions keyword phrases = 27
PRESSURE = 51 REFLECTANCE OF FIRST QUARTZ TUBE
SPECIFY THE OPERATING CONDITIONS 51 = 27
TEMPERATURE = 51 REFLECTANCE OF SECOND QUARTZ TUBE
TEMPERATURE FILE NAME = 52 = 27
specify the reactor keyword phrases SPECIFIC HEAT OF ENTRANCE CAP = 29
ABSORPTANCE OF FIRST QUARTZ TUBE SPECIFIC HEAT OF ENTRANCE CAP INSU-
= 27 LATION = 29
ABSORPTANCE OF SECOND QUARTZ TUBE SPECIFIC HEAT OF EXIT CAP = 29
= 28 SPECIFIC HEAT OF EXIT CAP INSULATION
DENSITY ENTRANCE CAP MATERIAL = 28 = 29
DENSITY OF EXIT CAP MATERIAL = 28 SPECIFIC HEAT OF HEATER MATERIAL
DENSITY OF HEATER MATERIAL = 25 = 25
DENSITY OF INSULATION MATERIAL = 26 SPECIFIC HEAT OF INSULATION MATERI-
DENSITY OF INSULATION ON ENTRANCE AL = 25
CAP = 28 SPECIFIC HEAT OF QUARTZ TUBE MATERI-
DENSITY OF INSULATION ON EXIT CAP AL = 26
= 28 SPECIFIC HEAT OF WAFER MATERIAL = 25
DENSITY OF QUARTZ TUBE MATERIAL SPECIFY THE REACTOR 21
= 26 THERMAL CONDUCTIVITY OF ENTRANCE
DENSITY OF WAFER MATERIAL = 25 CAP = 28
EMISS. OF ENTRANCE CAP OUTER SKIN THERMAL CONDUCTIVITY OF ENTRANCE
= 29 CAP INSULATION = 29
EMISS. OF ENTRANCE SECTION OUTER THERMAL CONDUCTIVITY OF EXIT CAP
SKIN = 24 = 28
EMISS. OF EXIT CAP OUTER SKIN = 29 THERMAL CONDUCTIVITY OF EXIT CAP
EMISS. OF EXIT SECTION OUTER SKIN = 24 INSULATION = 29
EMISS. OF MAIN SECTION OUTER SKIN = 24 THERMAL CONDUCTIVITY OF HEATER
EMISS. OF REACTOR ENTRANCE AND EXIT MATERIAL = 25
CAPS = 23 THERMAL CONDUCTIVITY OF INSULA-
EMISS. OF REACTOR HEATERS = 23 TION MATERIAL = 26
EMISS. OF WAFERS = 23 THERMAL CONDUCTIVITY OF QUARTZ
ENTRANCE CAP CONVECTIVE HEAT LOSS TUBE MATERIAL = 26
COEF. = 24 THERMAL CONDUCTIVITY OF WAFER MA-
ENTRANCE SECTION CONVECTIVE HEAT TERIAL = 25
LOSS COEF. = 24 THICKNESS ENTRANCE CAP = 22
EXIT CAP CONVECTIVE HEAT LOSS COEF. THICKNESS EXIT CAP = 22
= 25 THICKNESS INSULATION ON ENTRANCE
EXIT SECTION CONVECTIVE HEAT LOSS CAP = 22
COEF. = 24 THICKNESS INSULATION ON EXIT CAP = 22
HEATER INNER RADIUS 21 TRANSMITTANCE OF FIRST QUARTZ TUBE
HEATER OUTER RADIUS = 22 = 26

CHEMKIN 4.0 Index
TRANSMITTANCE OF SECOND QUARTZ conductivity 91

TUBE = 27 diffusion coefficients 91, 92
TUBE LENGTH = 22 energy 81
WAFER RADIUS = 23 thermocouple
WAFER THICKNESS = 23 model 86
specify the thermocouple locations keyword phrases reactor 79
SPECIFY THE THERMOCOUPLE rod 86
LOCATIONS 34 temperature 86
Z(#) = 34 transient
specify the TWOPNT controls keyword phrases heat conduction 81
DIVISOR FOR DECREASE OF TIME STEP transmissivity 80, 82
SIZE = 37 tube
INFORMATION PRINTING DEPTH = 35 element 84
INITIAL NUMBER OF TIME STEPS = 36 quartz 84
INITIAL TIME STEP SIZE = 37 TWOPNT 86, 89, 105
MAXIMUM TIME STEP SIZE = 36
MINIMUM TIME STEP SIZE = 37
MULTIPLIER FOR INCREASE OF TIME STEP U
SIZE = 37 universal gas constant 95
SPECIFY THE TWOPNT CONTROLS 35
STEADY STATE ABSOLUTE CONVER-
V
GENCE TEST = 36 vapor deposition
STEADY STATE JACOBIAN RETIREMENT chemical 9
AGE = 36 velocity
STEADY STATE RELATIVE CONVERGENCE diffusion 90
TEST = 36 radial 99
TIME DEPENDENT ABSOLUTE CONVER-
GENCE TEST = 38 W
TIME DEPENDENT JACOBIAN RETIRE-
wafer
MENT AGE = 38
elements 84, 85
TIME DEPENDENT RELATIVE CONVER-
emissivity 80
GENCE TEST = 38
rim 83
TIME STEPS AFTER CONVERGENCE FAIL-
temperature 79, 80, 86
URE = 38
wafers 86
TIME STEPS BEFORE STEP SIZE INCREASES
write/destroy the model keyword phrases
= 37
DESTROY THE MODEL 61
Stefan-Boltzmann
FILE NAME = 61
constant 82
WRITE THE MODEL 61
summary
of rules for keywords 18, 42
surface species 51, 93, 101
syntax
keywords 17, 41
T
temperature
ambient 85
insulation 85
profile, OVEND 40
thermocouple 87
wafer 86
thermal

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July 22, 2004 10:25 am Release

LPCVD Furnace Model Manual

Literature Citation for CHEMKIN:

2 Mechanics of Running the LPCVD Models ........................................................................................................11

3 LPCVD Thermal Analyzer Keyword Input ...........................................................................................................17

4 LPCVD Furnace Model Keyword Input ................................................................................................................41

RD01400-C01-009-001 3 © 2004 Reaction Design

4.5 Output Instructions.......................................................................................................................................59

5 LPCVD Thermal Analyzer Sample ........................................................................................................................63

6 LPCVD Furnace Model Sample .............................................................................................................................71

7 LPCVD Thermal Analyzer Equations ...................................................................................................................79

8 LPCVD Furnace Model Equations ........................................................................................................................89

© 2004 Reaction Design 4 RD01400-C01-009-001

3-2 SPECIFY THE GRID Keyword Phrases........................................................................................................................19

3-3 SPECIFY THE REACTOR Keyword Phrases ...............................................................................................................21

3-4 SPECIFY THE INITIAL CONDITIONS Keyword Phrases .............................................................................................30

3-5 SPECIFY THE HEATER CONDITIONS Keyword Phrases ..........................................................................................31

3-6 SPECIFY THE END CAP CONDITIONS Keyword Phrases .........................................................................................33

3-7 SPECIFY THE THERMOCOUPLE LOCATIONS Keyword Phrases ............................................................................34

3-8 SOLVE THE MODEL Keyword Phrases .......................................................................................................................34

3-9 SPECIFY THE TWOPNT CONTROLS Keyword Phrases ............................................................................................35

3-10 SPECIFY THE DASSL CONTROLS Keyword Phrases ................................................................................................39

4-1 Major Keyword Blocks for the LPCVD Furnace Model..................................................................................................41

4-2 Summary of Rules for Keywords ...................................................................................................................................42

4-3 CHEMKIN INITIALIZATION Keyword Phrases .............................................................................................................43

4-4 GET A MODEL Keyword Phrases.................................................................................................................................44

4-5 SPECIFY THE GEOMETRY Keyword Phrases ............................................................................................................44

4-6 SPECIFY THE INJECTOR Keyword Phrases...............................................................................................................46

4-7 SPECIFY THE GRID Keyword Phrases........................................................................................................................47

4-8 SPECIFY THE GUESS Keyword Phrases ....................................................................................................................50

4-9 SPECIFY THE OPERATING CONDITIONS Keyword Phrases ....................................................................................51

4-10 SPECIFY THE MATERIAL PROPERTIES Keyword Phrases ......................................................................................53

4-11 SOLVE THE PROBLEM Keyword Phrases ..................................................................................................................54

RD01400-C01-009-001 5 © 2004 Reaction Design

4-12 PRINT THE SOLUTION Keyword Phrases ...................................................................................................................59

4-13 PRINT DEPOSITION UNIFORMITY Keyword Phrases ................................................................................................59

4-14 PLOT THE SOLUTION Keyword Phrases ....................................................................................................................60

4-15 WRITE/DESTROY THE MODEL Keyword Phrases .....................................................................................................61

8-1 Approximate integrals for conservation of species mass equation ...............................................................................99

© 2004 Reaction Design 6 RD01400-C01-009-001

2-1 Utilities—Low Pressure CVD Thermal Analysis ............................................................................................................13

2-2 Utilities—Low Pressure CVD Furnace ..........................................................................................................................14

4-1 Sample Temperature File ..............................................................................................................................................52

5-1 Thermal Analyzer Input File for the Sample Problem....................................................................................................64

6-1 LPCVD Furnace Model Sample Input File (ovend.inp) .................................................................................................72

6-2 LPCVD Multiwafer Furnace—Gas Temperatures vs. Position ......................................................................................73

6-3 LPCVD Multiwafer Furnace—Surface Temperatures vs. Position ................................................................................73

6-4 LPCVD Multiwafer Furnace—Silane Mole Fractions vs. Position .................................................................................74

6-5 LPCVD Multiwafer Furnace—Silylene Mole Fractions vs. Position ..............................................................................74

6-6 LPCVD Multiwafer Furnace—Deposition Rates on Wafers ..........................................................................................75

7-1 Schematic of multi-wafer reactor ...................................................................................................................................80

7-2 Schematic of model layout for multi-wafer reactor ........................................................................................................81

8-1 A typical control volume ................................................................................................................................................97

RD01400-C01-009-001 7 © 2004 Reaction Design

8-3 Typical division of an LPCVD reactor into control volumes ...........................................................................................98

8-5 Axial grid points for a typical LPCVD reactor ..............................................................................................................103

© 2004 Reaction Design 8 RD01400-C01-009-001

RD01400-C01-009-001 9 © 2004 Reaction Design

Computer simulation is an important tool in the development of equipment and

1.1 Organization of the Manual

© 2004 Reaction Design 10 RD01400-C01-009-001

2 Mechanics of Running the LPCVD Models

Once the simulation is complete, the graphical CHEMKIN Post-processor can be