Levels of atomic

arrangements in
materials: (a) Inert
monoatomic gases
have no regular
ordering of atoms:
(b,c) Some
materials, including
water vapor,
nitrogen gas,
amorphous silicon
and silicate glass
have short-range
order. (d) Metals,
alloys, many
ceramics and some
polymers have
regular ordering of
atoms/ions that
(c) 2003 Brooks/Cole Publishing / Thomson Learning™
extends through the
material.
Sistemas Cristalinos Metálicos

Defectos

Difusión
Sistemas Cristalinos
Defectos
Difusión
Enlace Metálico
11.4
Longitud Reticular: a o
 SÓLIDOS CRISTALINOS METÁLICOS

Celda cúbica centrada

Celda cúbica simple
en las caras (fcc)
(sc)

Celda cúbica centrada

en el cuerpo (bcc)
BCC FCC
BCC FCC
# of Atoms/Unit Cell
For atoms in a
cubic unit cell:
 Atoms in corners are
⅛ within the cell
 1/8 de átomo 1/8 de átomo

½ átomo
Átomo central
Hexagonal Compacta
Hexagonal Compacta
Sistemas Cúbicos
 ENERGY AND PACKING
• Dense, regular packing Energy

typical neighbor
bond length

typical neighbor r
bond energy

• Non dense, random packing Energy

typical neighbor
bond length

typical neighbor r
bond energy

Dense, regular-packed structures tend to have lower energy

Celdas Cúbicas
 COMPARISON OF CRYSTAL
STRUCTURES
Crystal structure coordination # packing factor close packed directions

• Simple Cubic (SC) 6 0.52 cube edges

• Body Centered Cubic (BCC) 8 0.68 body diagonal

• Face Centered Cubic (FCC) 12 0.74 face diagonal

• Hexagonal Close Pack (HCP) 12 0.74 hexagonal side

 The fourteen
types of
Bravais
lattices
grouped in
seven crystal
systems.

(c) 2003 Brooks/Cole Publishing / Thomson Learning™

 Definition of
the lattice
parameters
and their use
in cubic,
orthorhombi
c, and
hexagonal
crystal
systems.

(c) 2003 Brooks/Cole Publishing / Thomson Learning™

 Determining the Relationship between
Atomic Radius and Lattice Parameters

(c) 2003 Brooks/Cole Publishing / Thomson

Learning™

The relationships between the atomic radius and the

Lattice parameter in cubic systems
SIMPLE CUBIC STRUCTURE (SC)
• Cubic unit cell is 3D repeat unit
• Rare (only Po has this structure)
• Close-packed directions (directions along which atoms touch each other)
are cube edges.
• Coordination # = 6
(# nearest neighbors)
 BODY CENTERED CUBIC
STRUCTURE (BCC)

• Coordination # = 8

Adapted from Fig. 3.2,

Callister 6e.

• Close packed directions are cube diagonals.

--Note: All atoms are identical; the center atom is shaded
differently only for ease of viewing.
BODY CENTERED CUBIC
STRUCTURE (BCC)
 FACE CENTERED CUBIC
STRUCTURE (FCC)

• Coordination # = 12

Adapted from Fig. 3.1(a),

Callister 6e.

• Close packed directions are face diagonals.

--Note: All atoms are identical; the face-centered atoms are shaded
differently only for ease of viewing.
 ATOMIC PACKING FACTOR
Volume of atoms in unit cell*
APF =
Volume of unit cell
*assume hard spheres

a volume
atoms atom
R=0.5a unit cell 4
1 (0.5a) 3
3
close-packed directions
APF =
contains 8 x 1/8 = a3 volume
1 atom/unit cell unit cell
Adapted from Fig. 3.19,
Callister 6e.

Lattice constant
• APF for a simple cubic structure = 0.52
ATOMIC PACKING FACTOR: BCC
Close-packed directions:
length = 4R
= 3a
Unit cell c ontains:
1 + 8 x 1/8
= 2 atoms/unit cell
R
Adapted from a
Fig. 3.2,
Callister 6e. atoms volume
4
unit cell 2 ( 3a/4 ) 3
3 atom
APF =
volume
a3
unit cell
• APF for a body-centered cubic structure = 3/8 = 0.68
 THEORETICAL DENSITY, 
Density = mass/volume

mass = number of atoms per unit cell * mass of each atom

mass of each atom = atomic weight/avogadro’s number

# atoms/unit cell Atomic weight (g/mol)

 nA
Volume/unit cell Vc N A Avogadro's number
(cm 3 /unit cell) (6.023 x 10 23 atoms/mol)
 THEORETICAL DENSITY, 
# atoms/unit cell Atomic weight (g/mol)

 nA
Volume/unit cell Vc N A Avogadro's number
(cm 3 /unit cell) (6.023 x 10 23 atoms/mol)

Example: Copper
Data from Table inside front cover of Callister (see previous slide):
• crystal structure = FCC: 4 atoms/unit cell
• atomic weight = 63.55 g/mol (1 amu = 1 g/mol)
• atomic radius R = 0.128 nm (1 nm = 10-7cm)
Vc = a 3 ; For FCC, a = 4R/ 2 ; Vc = 4.75 x 10 -23 cm 3
Result: theoretical Cu = 8.89 g/cm 3
Compare to actual: Cu = 8.94 g/cm 3
ATOMIC PACKING FACTOR: FCC
Close-packed directions:
length = 4R
= 2a
Unit cell c ontains:
6 x 1/2 + 8 x 1/8
= 4 atoms/unit cell
a
Adapted from
Fig. 3.1(a),
Callister 6e. atoms volume
4
unit cell 4 ( 2a/4 ) 3
3 atom
APF =
volume
a3
unit cell
• APF for a body-centered cubic structure = /(32) = 0.74
(best possible packing of identical spheres)
 THEORETICAL DENSITY, 
Density = mass/volume

mass = number of atoms per unit cell * mass of each atom

mass of each atom = atomic weight/avogadro’s number

# atoms/unit cell Atomic weight (g/mol)

 nA
Volume/unit cell Vc N A Avogadro's number
(cm 3 /unit cell) (6.023 x 10 23 atoms/mol)
Characteristics of Selected Elements at 20C
At. Weight Density Crystal Atomic radius
Element Symbol (amu) (g/cm 3 ) Structure (nm)
Aluminum Al 26.98 2.71 FCC 0.143
Argon Ar 39.95 ------ ------ ------
Barium Ba 137.33 3.5 BCC 0.217
Beryllium Be 9.012 1.85 HCP 0.114
Boron B 10.81 2.34 Rhomb ------ Adapted from
Table, "Charac-
Bromine Br 79.90 ------ ------ ------ teristics of
Cadmium Cd 112.41 8.65 HCP 0.149 Selected
Elements",
Calcium Ca 40.08 1.55 FCC 0.197 inside front
Carbon C 12.011 2.25 Hex 0.071 cover,
Cesium Cs 132.91 1.87 BCC 0.265 Callister 6e.
Chlorine Cl 35.45 ------ ------ ------
Chromium Cr 52.00 7.19 BCC 0.125
Cobalt Co 58.93 8.9 HCP 0.125
Copper Cu 63.55 8.94 FCC 0.128
Flourine F 19.00 ------ ------ ------
Gallium Ga 69.72 5.90 Ortho. 0.122
Germanium Ge 72.59 5.32 Dia. cubic 0.122
Gold Au 196.97 19.32 FCC 0.144
Helium He 4.003 ------ ------ ------
Hydrogen H 1.008 ------ ------ ------
 (100) (110) (111)

SC

a
2a 2a

FCC a a

2a 2a

BCC

a
2a 2a
 Interstitial Sites
 Interstitial sites - Locations between the ‘‘normal’’ atoms or
ions in a crystal into which another - usually different - atom
or ion is placed. Typically, the size of this interstitial location is
smaller than the atom or ion that is to be introduced.

 Cubic site - An interstitial position that has a coordination

number of eight. An atom or ion in the cubic site touches eight
other atoms or ions.

 Octahedral site - An interstitial position that has a coordination

number of six. An atom or ion in the octahedral site touches
six other atoms or ions.

 Tetrahedral site - An interstitial position that has a

coordination number of four. An atom or ion in the tetrahedral
site touches four other atoms or ions.
CRISTALINO - AMORFO
 Point
Defects
Vacancy
http://www.tf.uni-kiel.de/matwis/amat/def_en/index.html
Vacancy: A point defect
Vacancy increases S of the crystal due to
configurational entropy
Vacancy increases H of the crystal due to
energy required to break bonds

H = n f
Contribution of vacancy to thermal expansion
Increase in vacancy concentration increases the volume
of a crystal

A vacancy adds a
volume equal to the
volume associated with
an atom to the volume
of the crystal
Contribution of vacancy to thermal expansion

Thus vacancy makes a small contribution to the

thermal expansion of a crystal

Thermal expansion =
lattice parameter expansion
+
Increase in volume due to vacancy
 Point Defects
vacancy Interstitial
impurity

Substitutional
impurity
Defects in ionic solids

Frenkel
defect
Cation vacancy
+
cation interstitial

Schottky
defect
Cation vacancy
+
anion vacancy
Line Defects
Dislocations
Missing half plane A Defect
An extra half plane…

…or a missing half plane

An extra half plane…

Edge
Dislocation

…or a missing half plane

Callister FIGURE 4.3

The atom positions around an edge

dislocation; extra half-plane of atoms
shown in perspective. (Adapted from
A. G. Guy, Essentials of Materials
Science, McGraw-Hill Book Company,
New York, 1976, p. 153.)
1 2 3 4 5 6 7 8 9

1 2 3 4 5 6 7 8 9
 1 2 3 4 5 6 7 8 9

1 2 3 4 5 6 7 8 9
 1 2 3 4 5 6 7 8 9

Burgers vector
b Slip plane

slip no slip

boundary = edge dislocation

1 2 3 4 5 6 7 8 9
 1 2 3 4 5 6 7 8 9

Burgers vector
b Slip plane

slip t no slip

boundary = edge dislocation

1 2 3 4 5 6 7 8 9
Dislocation Line:
A dislocation line is the boundary between
slip and no slip regions of a crystal

Burgers vector:
The magnitude and the direction of the
slip is represented by a vector b called the
Burgers vector,

Line vector
A unit vector t tangent to the dislocation
line is called a tangent vector or the line
vector.
In general, there can be any angle
between the Burgers vector b (magnitude
and the direction of slip) and the line
vector t (unit vector tangent to the
dislocation line)
b t Edge dislocation

b t Screw dislocation

btb t Mixed dislocation

 i ne
io nL
t
ca
i slo
D
r ew t
Sc
b || t




 If b || t

Then parallel planes  to the dislocation line

lose their distinct identity and become one
continuous spiral ramp

Hence the name SCREW DISLOCATION

 b is a lattice translation

Surface defect

If b is not a complete lattice translation then a surface

defect will be created along with the line defect.
 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
F
9 S 1
2
8
3
7  4
6
5
5
6
4
7
3
8
2
1 9

16 15 14 13 12 11 10 9 8 7 6 5 4 3 2 1
Elastic strain field associated with an
edge dislocation
N+1 planes

Compression
Above the slip plane

Tension
Below the slip plane

N planes
A dislocation line cannot end
abruptly inside a crystal

F
A dislocation line cannot end
abruptly inside a crystal
T

It can end on a free surface

 Dislocation can end on a grain boundary

Grain
Boundary

Grain 1 Grain 2
 Glide of 
an Edge
Dislocation


 Glide of crss
an Edge
Dislocation

crss is
critical

resolved

shear stress

on the slip

plane in the
crss
direction of
 Glide of crss
an Edge
Dislocation

crss is
critical

resolved

shear stress

on the slip

plane in the
crss
direction of
 Glide of crss
an Edge
Dislocation

crss is
critical

resolved

shear stress

on the slip

plane in the
crss
direction of
 Glide of crss
an Edge
Dislocation

crss is
critical

resolved

shear stress

on the slip

plane in the
crss
direction of
 Glide of crss
an Edge
Dislocation

A surface
step of b
is created
if a Surface
dislocation
step, not a
sweeps
over the dislocation
entire slip
plane

crss
From Callister
http://www.tf.uni-kiel.de/matwis/amat/def_en/index.html
Surface
Defects
 Surface Defects

External Internal

Free surface Grain boundary

Stacking fault Same

phase

Twin boundary

Interphase Different
phases
boundary
 External surface: Free surface

Area A

Broken Area A
bonds

If bond are broken over

an area A then two free
surfaces of a total area
2A is created
Solidificación
https://giphy.com/gifs/chemistry-11y1exrr4
98A5G

Planos Atómicos
https://giphy.com/gifs/chemistry-
11y1exrr498A5G

planos atómicos
 Visualization of grains in 3D, which are colored by
crystallographic orientation making 4D or time-evolution,
studies possible.
 Internal surface: grain boundary
Grain
Boundary

Grain 2
Grain 1
A grain boundary is a boundary between two
regions of identical crystal structure but
different orientation
SOLIDIFICACIÓN Cu
 Optical Microscopy,
Experiment 4

Photomicrograph an iron Callister, Fig. 4.12

chromium alloy. 100X.
 Grain Boundary: low and high angle

One grain orientation can be obtained by

rotation of another grain across the
grain boundary about an axis through an
angle
If the angle of rotation is high, it is
called a high angle grain boundary

If the angle of rotation is low it is called

a low angle grain boundary
 Grain Boundary: tilt and twist

One grain orientation can be obtained by

rotation of another grain across the
grain boundary about an axis through an
angle
If the axis of rotation lies in the
boundary plane it is called tilt boundary

If the angle of rotation is perpendicular

to the boundary plane it is called a twist
boundary
 Edge dislocation
Tilt boundary model of a small angle
tilt boundary
 b B
C
Grain 1
C B b 
 sin
2h 2
Grain 2 
 Or 2 2h
approximately

A b
 tan 
h
Eqn. 6.7
A
 Twin Plane

C C
B A
A B
C C
B A
A B
Twin
C C
plane
B B
A A
C C
B B
A A
 Callister Fig. 4.9

For a correct figure see

Raghavan, Fig. 6.16
 Edge Dislocation


432 atoms
55 x 38 x 15 cm3
Screw Dislocation
525 atoms
45 x 20 x 15 cm3
Screw Dislocation (another view)
 A B

L Q
P

D C

Front face: an edge 720 atoms

dislocation enters 45 x 39 x 30 cm3

 G F

R S

H E

Back face: the edge dislocation does not

come out !!
 F G

Screw
dislocation
A B

S R

N b M

b
L Q
P
H
E

Edge dislocation

D C

Schematic of the Dislocation

Model
 A low-angle
 Symmetric
Tilt Boundary



477 atoms
55 x 30 x 8 cm3
 


A Prismatic Dislocation Loop
685 atoms
38 x 38 x 12 cm3
 Burgers vector

Johannes Martinus
BURGERS

Burger’s vector Burgers vector

 FCC STACKING SEQUENCE
A
• FCC Unit Cell B
C

• ABCABC... Stacking Sequence

• 2D Projection

A
B B
C
A
A sites B B B
C C
B sites B B
C sites
 Close packed crystals

A plane
B plane

C plane

A plane
…ABCABCABC… packing …ABABAB… packing
[Face Centered Cubic (FCC)] [Hexagonal Close Packing (HCP)]