Best Practices for Chemical Vapor Deposition Modeling

by Jonathan Elias
on 8/28/2018
298 views
Categories: Reacting Flows   •  Products: STAR-CCM+   •  Version Applicable: v13.04   •  Article Number: 21930

Attachments: CVD_Best_Practices_Example.sim

This article discusses the best practices for Chemical Vapor Deposition (CVD) modeling in STAR-CCM+.

CVD can be an inherently difficult and sensitive phenomenon to model, so it is important to take care when configuring your model
to yield the best results. There are multiple types of CVD conditions that can be modeled, including high vacuum conditions and
multi-species deposition, and this article will discuss the best practices for model setup and techniques.

These best practices are shown as a set of guidelines, which may be modified to best fit your particular conditions. Oftentimes,
there is no single set of model parameters that can fit a whole application topic (such as CVD), so this article will discuss how the
proposed settings may be modified to best fit your specific analysis. If you would like further information regarding your particular
model setup relative to these best practices, please contact your dedicated support engineer for additional assistance.

Define the Domain

Geometry Considerations

It is recommended to represent your geometry as accurately as possible for CVD models, since the deposition thicknesses can be
strongly dependent upon the flow field.  This means that using the surface wrapper is not recommended for CVD models, and
instead error-free CAD or surface repair should be used to resolve any geometry errors.

Depending on the physical configuration of your CVD chamber, it may be possible to use periodic and symmetry boundary
conditions to minimize the overall size of your domain.  This means that you may be able to cut out a single component with the
repeating fluid volume, and define this as your simulation geometry.  This domain size minimization can help achieve significantly
better computational speeds if you expect to have a large number of repeating components inside of your CVD chamber.

Mesh
Mesh Considerations

Mesh Model Selection

For cases with primarily aligned flow, it is recommended to use the trimmed cell mesher, since this will provide minimum numerical
diffusion error in the domain.

If you are modeling conjugate heat transfer (CHT) with the fluid and solid components in your model, the polyhedral mesher can be
used to achieve a conformal mesh.  However, this will be a compromise if you have aligned flow, since the polyhedral flow solution
will experience more numerical diffusion relative to a trimmed cell mesh.

Mesh Resolution Settings

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As with any simulation, the mesh resolution should be generally based upon the magnitude of gradients in the solution.  In areas of
higher gradients, a finer mesh resolution can be used.  This philosophy can be applied to all mesher types, and can be a general
rule when considering CVD models.  A good starting mesh base size could be around 1 mm, but this may vary depending on your
specific geometry and flow conditions.

For CVD, near the surfaces which will be reacting, you will also want to ensure that you are accurately meshing the flow gradients in
the direction perpendicular to walls through resolved prism layers.  The reason for this is because surface reactions will take place
on your component, and it is very important to resolve the wall flow accurately to achieve an accurate chemical deposition rate.  This
can be accomplished either by using the prism layer mesher, and optionally the thin mesher as well.  It is highly probable that the
deposition products will be at a thickness multiple orders of magnitude lower than your near-wall prism layer thickness.  Because of
this, the primary goal for the prism layers is to maintain a low Y+ value (ideally Y+ < 1).

One particular setting that may over-refine the mesh resolution of CVD chambers with thin flow passageways is the Surface
Proximity setting.  The default setting for # Points in Gap is 2.0, which means that near these thin passageways, the surface mesh
tries to generate at a size approximately equal to 33% of the passageway thickness.  This can over-refine your mesh because this
setting defines a surface size if two mesh vertices are inserted into the local thin passageway (provided that the minimum cell size is
not specified at a larger value).  You can coarsen the surface mesh in these areas by decreasing the # Points in Gap value.
  

  
Surface proximity does not influence the number of cell layers that you have relative to the thickness of the passageway, and
oftentimes for these types of analysis you may not need to refine the mesh so significantly in the thin passageways.  This is because
the flow gradients are most likely the highest in the direction perpendicular to the wall surface, and surface proximity refines cells
tangential to the wall surface.  Either prism layer or thin mesher resolution can be modified to achieve the correct resolution of the
flow gradients perpendicular to the wall. 

The recommendations for meshing CVD models are summarized below:

1.  Use the trimmed cell mesher when you have aligned flow and no CHT analysis.

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2.  Use the polyhedral mesher when you have CHT analysis or primarily non-aligned flow.
3.  Ensure that the flow gradients are accurately resolved in the direction perpendicular to the reacting surface.
4.  Maintain a Y+ < 1 on the reacting wall surfaces.
5.  If the mesh is too fine in thin passageways in the direction tangential to the reacting wall, decrease the # Points in Gap setting for
surface proximity.

Set the Physics

Physical Properties

Physics Models

The recommended physics models for CVD applications are shown below.  Note that either steady or transient simulations can be
run for CVD applications, but oftentimes a transient simulation is required to determine the time-accurate deposition of the reactants.
  

  
Chemkin Input Files

If you have the data available, Chemkin Input files can make the setup of your chemical reactions significantly easier.  The Chemkin
files can be imported into your model by right clicking on the Complex Chemistry node, and selecting "Import Chemistry Definition
(Chemkin Format)".  
  

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When Importing the Chemistry definition, this can automatically populate fields such as the gas species, the surface reactions, and
material properties.  There are five Chemkin files that you will need when modeling CVD with surface reactions.  These five file fields
are shown in the image below, and they follow the standard Chemkin file format.
  

  
In your Chemkin import, it is important to confirm all chemical properties are specified correctly, as any errors may lead to incorrect
solution results.  These values can be checked also in your individual surface reaction properties tab. 

More information on importing the complex chemistry definition can be found in the following article:
Article: How Can I Import Complex Chemistry into STAR-CCM+ (CHEMKIN and DARS-CFD Format)

Surface Reaction Settings

If you are importing reactions from a Chemkin formatted file, there should be no need to modify your chemical reactions that are
specified in the Surface Chemistry Physics.  If you are creating the reactions from scratch, it is important to take care to ensure that
all reactants, products, and the stoichiometric coefficients and rate coefficients are specified to the correct values.
 
Arrhenius coefficients are used to define your chemical reactions, and it is important to review the correctness of the values
specified here.  These coefficients can be extracted from Chemkin during the import process, and no further setup would be
necessary if the import is successful.  Coefficients may need to be modified if you manually created your surface reactions.
  

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The Arrhenius coefficients are used as inputs to calculate the reaction rate constant of a given reaction.  This reaction rate constant
can influence the required time step size for your simulation.  As the rate constant values increase, a smaller time step will be
necessary to accurately resolve your chemical reaction.

Site and Bulk Species Modeling

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Under the Solid Composition tab of the Surface Chemistry physics model, site species may be added to your model if there are
certain intermediate reactants that are required to deposit your bulk products.  The site species will exist only on the reacting
surface.  If you include site species in your model, you will need to initialize the site species fractions on your applicable boundaries.
  

  
Bulk Species are a necessary specification for CVD models, as the bulk species are what becomes deposited onto your boundaries
of interest.  At the most basic configuration, only one bulk species needs to be specified.  However, you may have multiple bulk
species being deposited as a function of the overall chemical reactions.  In either case, you will also need to specify the Initial
Species Bulk Fraction as shown in the image below.  In the case that you have a single bulk species, you will have a mixture fraction
of 1.0 for this species.
  

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Reference Values

In your physics continuum's reference values, it is important to review the Reference Pressure setting.  In some CVD cases, a
vacuum environment may be used, which would mean that your reference pressure should be updated to the value equivalent to
your vacuum chamber pressure.  The default reference pressure of 1 atm would not be an accurate representation in these vacuum
cases.

It is also recommended to check your Physics > Flow > Properties window to decrease the Minimum Absolute Pressure to an
appropriate value.  The default value is 1000 Pa, and if you are operating in vacuum conditions below 1000 Pa, the solver will not be
able to correctly achieve your solution unless this value is modified.
  

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Bulk Species Density

The bulk species density can be thought of as the density of the solid layer created from your bulk species.  The bulk species

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density can be specified, and this will be important for monitoring the overall thickness of the deposited species onto your surface of
interest.  For example, if a given amount of mass is deposited onto your surface, a lower density bulk species will result in a thicker
deposition.
  

Domain and Boundary Conditions

Multi-Component Gas Species Injection at Boundaries

When specifying the inflow of chemical species for the CVD reaction, often it can be valuable to use a tabular input of gas species. 
This table will need columns for time, species mass fractions (for each species).  Additionally, depending on the type of flow
boundary, you will likely also need to include a mass flux or velocity column in your table to update the flow rate as a function of
time.  These columns can then be input in your inlet boundary under the physics values folder.
  

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Enabling Surface Reactions on Boundaries

For any boundaries participating in the CVD surface reaction, you will need to enable Surface Mechanism Option under the
boundary's Physics Conditions.
  

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Ensuring Proper Boundary Placement

When defining your flow domain, it is important to minimize recirculating flow at boundaries whenever possible.  This recirculating

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flow may negatively impact the accuracy of your CVD model, and you can minimize recirculating flow by adding extrusions at your
outlets (and potentially extrusions at your inlets) of your physical domain.

Run
Initial Conditions

Run CVD Analyses in the Double Precision Version of STAR-CCM+

CVD should be run in double precision, because oftentimes there are very thin deposition layers, and double precision can process
this better both while running and for post-processing purposes.

Initial Gas Mixture Fractions in the Region

When running transient, it is critical to initialize your region's domain with a representative gas mixture.  These initial conditions will
influence how the CVD reaction occurs with respect to time, so they should be specified as close as possible to your physical
conditions.

Site Fraction Initial Values

When applicable, it is important to seed the initial site fraction values, as this will allow the surface reaction to take place as
expected.  If multiple site species are required for bulk species deposition to occur, there must be a sequence of reactions that allow
bulk species to become a product.  Sometimes, in order for this to be successful, the nonzero initial site fraction values for key
species may be needed to begin the bulk deposition.

In cases where no site species are specified in the reactions, no site fraction initialization will be necessary.
  

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Analysis Controls

Time Step Size

It is recommended to ensure that the time step size is able to accurately resolve your CVD reaction rate.  Too large of a time step
can cause reaction inaccuracies, as you may miss the overall development of the reaction.  A time step of 1.0e-5 seconds can be a
good starting point for your chemical reaction.  Once convergence inside of each time step is investigated, the time step may be
increased or decreased accordingly.

The following video also describes how an appropriate number of inner iterations per time step can be defined with additional
stopping criteria:
Video: Adding Additional Convergence Criteria to a Transient Simulation

CVODE Tolerance

In some cases where the complex chemistry solver may not converge (if observed in the output window), refining the CVODE solver
tolerance can oftentimes resolve this issue.  This refinement in tolerance can be done in increments of two orders of magnitude at a
time, as a guideline.  For example, in the image below, we would refine the absolute and relative CVODE tolerances from 1.0e-10

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and 1.0e-6 to 1.0e-12 and 1.0e-8 respectively.  If other model aspects such as the mesh and boundary conditions have already
been investigated, CVODE tolerance refinements can be a helpful modification to improve convergence.
  

Analyze
Post-Processing

Analysis of Deposition Thickness

Deposition thickness can be analyzed with the "Surface Bulk Source..." and "Surface Bulk Growth Rate..." field functions.  The
"Surface Bulk Source..." field function has default units of [kg/m^2-s], and the "Surface Bulk Growth Rate..." field function has default
units of [m/s].  Either of these can be integrated with respect to time in order to determine your deposition mass for a given cell face
or the deposition thickness for a given cell face.

These field functions will display the deposition of your bulk species per unit time.  This means that if you would like to display the
accumulated bulk species over the duration of your simulation, we will need to use field sum monitors to sum the field function with
respect to time.

Using Field Sum Monitors for Species Deposition Analysis

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The first step to analyzing the total bulk deposition is to multiply the "Surface Bulk Source..." and/or the "Surface Bulk Growth
Rate..." field functions by time in a user-defined field function.  This will allow us to know the amount of deposited species during a
single time step.
  

  
Once this field function has been created, you will then create a new field sum monitor that calls your newly created user-defined
field function.  You will also specify the input parts for this field monitor as the surfaces which will be receiving the deposited bulk
species.  The trigger for this field sum monitor will be time step because this will allow you to sum each individual increment of bulk
thickness, originally created by the new field function.
  

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Once you have created this field monitor, you can display this in a scene with a field function named "Sum of
<FieldFunctionName>", where <FieldFunctionName> is the name of the field function which was input into your field sum monitor. 
One example of these results can be seen in the image below.
  

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Analyzing Residuals

It is recommended to turn off the normalization for your residuals, which can be done in the residual monitors' properties.  This will
help you see the actual residual values of the CVD physics, which can oftentimes be many orders of magnitude lower than the
automatic normalization results may show.

Performance
Performance Considerations

For multi-bulk species CVD models, it is recommended to run in STAR-CCM+ v13.04 or newer due to enhancements in surface
chemistry accuracy.

Modeling Repeating Geometry

Repeating geometry can be modeled by using symmetry boundary conditions along axes of symmetry.  One example use case for
this would be if you have an array of components all with equal spacing.  Through the use of symmetry planes, we may only need to
model a single component while achieving very similar simulation results.  For this case, you may have one inlet boundary, one
outlet boundary, and up to four symmetry boundaries if you are using a rectangular-shaped domain.

Repeating geometry may also be modeled with periodic boundary conditions in some cases if they are better posed conditions than
symmetry planes.  One example use for periodic conditions is if you have repeating, but non-symmetric, components.

Initializing the Flow Field Before Enabling Complex Chemistry

Initializing the flow field before enabling complex chemistry can improve efficiency of your solution in the early phases, and
potentially improve convergence.  This can be implemented by modifying the properties of your Physics > Complex Chemistry
settings.  If your trigger is set to "Time Step", you can specify at which time step does the complex chemistry solver begin

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computing.

This can be helpful if your chemistry time step size is significantly smaller than a flow solution time step size.  For example, if your
species are injected one second after the flow begins, then we can keep the complex chemistry solver disabled for this first second
to allow larger time step sizes.  Then, we can decrease the time step size once the complex chemistry solver settings are necessary
after the first second of simulation time.
  

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