Chapter 1 Slides

Chapter 1 : Crystal Structure
• Periodic Arrays of Atoms

• Fundamental Types of Lattices
• Index System for Crystal Planes
• Simple Crystal Structures
• Direct Imaging of Atomic Structure
• Crystal Structure Data
BITS Pilani, Hyderabad Campus

SOLID MATERIALS
CRYSTALLINE MATERIAL NON - CRYSTALLINE MATERIAL
Atoms :
Atoms : Randomly oriented.
Periodic (or) repeating patterns
over a large atomic distances. No defined patterns (or) lattice
(Long range order exists) structures.
Examples : Long range atomic order is absent. It is

Metals, Ceramic Materials and Amorphous.
Certain Polymeric material.
Example : Glass

MATERIALS AND PACKING
Crystalline SiO2 Noncrystalline SiO2
Atoms pack in periodic Atoms have no periodic packing

3D arrays 3D Arrays

SINGLE CRYSTALS AS BUILDING BLOCKS
Single crystal : Monocrystalline solid (Uniform Periodic arrangement of atoms)
Single Crystal :
Exists in nature.
Produced artificially.
GARNET - Found in China

• Engineering applications require single crystals
-- Diamond single crystals -- Turbine blades
for abrasives
Electronic Microcircuits - Single Crystals of silicon and other semiconductors

GARNET - DIFFERENT FORMS
Periodic Arrays of Atoms
Experimental Evidence of periodic structures :
Built up of identical “building blocks”.
Cleaving a Crystal

Crystal Structure
Crystal Structure = Lattice + Basis
Lattice : Three dimensional periodic array of points in space.
Basis : Attaching atoms (or) groups of atoms to each lattice point.

Crystal Structure = Lattice + Basis

A Two-Dimensional Lattice with Different Choices for the Basis

How to generate a 2D Square Array Lattice ?

2 D square array of lattice points
b T
a
Repeated translation of two vectors a and b.
Magnitudes of “a” and “b” are equal : Angle between them is 90⁰
T = n1a + n2b
• Symmetrically equivalent points in the lattice : Translation vector T.

• lattice has translational symmetry.

2 D square array of lattice points
b T
a
Unit cell - Smallest unit (Generate the space lattice).
Unit Cell - Square lattice (Joining four neighbouring lattice points).

Three dimensional space lattice :
Repeated translation of three vectors a, b and c.
T = n1a + n2b + n3c

Crystal Lattice
Bravais Lattices Non-Bravais Lattices
All atoms are the same kind Atoms are of different kinds.
All lattice points are equivalent Some lattice points aren’t equivalent.

2 Dimensions : Five Bravais Lattices

3 Dimensions : Fourteen Bravais Lattices
Only 14 ways of arranging the points in space
14 Space Lattices - Bravais Lattices.

Belong to Seven Crystal Systems.

Classification of Crystal Systems
The angles (α, β, ) between the lattice translation vectors and the distance
(a,b,c) between two successive points along these vectors are used to
classify the crystal structures into 7 systems.
Different possible combinations of a, b, c and α, β, 

z z
b a
c
y y
a
b

x x

Crystal System Axial relationships Interaxial Angles
Cubic a=b=c a=b==90o
tetragonal a=bc a=b==90o
Hexagonal a=bc a=b=90o =120o
Rhomohedral a=b=c a=b=90o
Orthorhombic a b c a=b==90o
Monoclinic a b c a==90o  b
triclinic a b c a  b    90o

Possible Bravais lattices
• Cubic : Simple cubic, BCC, FCC
• Tetragonal : Simple, Centered tetragonal
• Orthorhombic : Simple, Base-centered, body-centered, face-centered
• Monoclinic : Simple, centered
• Triclinic, Trigonal, hexagonal : Simple

Cubic
Hexagonal

Tetragonal
Rhombohedral

Orthorhombic
Monoclinic
Triclinic

3-Dimensional Unit Cells

3 Common Unit Cells with Cubic Symmetry
Simple Cubic Body Centered Face Centered

(SC) Cubic (BCC) Cubic (FCC)
SIMPLE CUBIC STRUCTURE (SC)
Unit cell :
Atoms touch along the cube edges.

th
1
Share of each cube is of an atom.
8
Unit cell of Simple Cubic - 1 atom.
• Rare due to poor packing (only Po has this structure)

• Close-packed directions are cube edges.

ATOMIC PACKING FACTOR
Determines the packing of atoms in the unit cell.
High value of A.P.F - Atoms are closely packed in the unit cell.

SIMPLE CUBIC STRUCTURE (SC)
Atomic radii (R) - Half the distance between the nearest neighbouring atoms
• APF for a simple cubic structure = 0.52

BODY CENTERED CUBIC STRUCTURE (BCC)
Unit cell :
Atoms touch along the cube diagonals.

th
Share of each cube is 1 of an atom
1 atom at the center 8
Unit cell of BCC - 2 atoms.

R
a
Unit cell contains:

1 + 8 x 1/8
• Close packed directions are cube diagonals.
= 2 atoms/unit cell

Unit cell contains:
1 + 8 x 1/8
= 2 atoms/unit cell
R
a
• APF for a body-centered cubic structure = 0.68

FACE CENTERED CUBIC STRUCTURE (FCC)
Unit cell :
Atoms touch along the face diagonals.

th
1
Share of each cube is 8 of an atom.
Six face centred atoms are shared by two

adjacent cubes.
Unit cell of FCC - 4 atoms. a
Unit cell contains:

• Close packed directions are face diagonals. 6 x 1/2 + 8 x 1/8
= 4 atoms/unit cell

Unit cell contains:
6 x 1/2 + 8 x 1/8
= 4 atoms/unit cell
• APF for a face-centered cubic structure = 0.74

FCC STACKING SEQUENCE
• ABCABC... Stacking Sequence
• 2D Projection
• FCC Unit Cell
A
B B
C
A
A sites B B B
C C
B sites B B
C sites

HEXAGONAL CLOSE - PACKED STRUCTURE (HCP)
Top layer.
A sites
Middle layer.
Bottom layer. B sites
No of atoms in the unit cell = 6 A sites

(1.5 + 3 + 1.5).

ABAB... Stacking Sequence
2D Projection
Examples : cadmium, magnesium, titanium and zinc

Density
Knowledge of the crystal structure : Theoretical density

THEORETICAL DENSITY, 
Example: Copper
• 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)
Result: theoretical Cu = 8.89 g/cm3
Compare to actual: Cu = 8.94 g/cm3

Concept Check Question
Difference between Crystal structure, Crystal system and Atomic

Structure?
Crystal Structure : Both the geometry and atomic arrangements within the
unit cell.
Crystal System : Described in terms of the unit cell geometry.
Atomic Structure : Relates to Protons and Neutrons in the nucleus of an

atom and the cloud of electrons arranged in orbits.

Indium has a tetragonal unit cell for which the a and c lattice parameters are
0.459 and 0.495 nm, respectively.
(a) If the atomic packing factor and atomic radius are 0.693 and 0.1625 nm,
respectively, determine the number of atoms in each unit cell.
(b)The atomic weight of indium is 114.82 g/mol; compute its theoretical

density.

(a) APF = V S / VC
Vs = n(4/3πR3)
VC = a2c
n = 4.0 atoms/unit cell
(b) At. wt = 114.82 g/mol
ρ = 7.31 g/cm3

Niobium has an atomic radius of 0.1430nm and a density of 8.57g/cm3.
Determine whether it has an FCC or BCC crystal structure.
[At. Wt = 92.91 g/mol]

For FCC, n = 4, and a = 2R√2
ρ = nANb/a3NA = nANb/(2R√2)3NA
ρ = 9.33 g/cm3
For BCC, n = 2 and a = 4R/√3 thus
ρ = nANb /(4R/√3)3NA
ρ = 8.57 g/cm3
Therefore, Nb has a BCC crystal structure.

For the HCP Crystal Structure, Show that the ideal c/a ratio is 1.633
Consider the tetrahedron labeled as JKLM
Atom at point M (Midway) :

Top and bottom faces of the unit cell
MH = c/2
Atoms at points J, K, and M, all touch one

another, Sketch of one-third of an HCP unit cell
JM = JK = 2R = a

Furthermore, from triangle JHM,
(JM)2 = (JH)2 + (MH)2
or
a2 = (JH)2 + (c/2)2
JH length + Equilateral triangle JKL
cos30° = (a/2)/ JH
JH = a/√3
Substituting this value for JH in the above

expression yields
c/a = 1.633

Conventional & Primitive Unit Cells

Unıt Cell Types
Primitive Conventional
A single lattice point per cell

The smallest area in 2 dimensions, or More than one lattice point per cell
The smallest volume in 3 dimensions
Simple Cubic (SC) Body Centered Cubic (BCC)

Conventional Cell = Primitive cell Conventional Cell ≠ Primitive cell

Body Centered Cubic (BCC)
Rhombohedral symmetry : Design of Primitive cell
Primitive Unit Cell
Conventional Unit Cell

(Full Cube)
Body Centered Cubic (BCC)
Primitive Translation Vectors:

(In terms of cube edge a)
1a
a1 = ( xˆ  yˆ  zˆ )
2
a1
a2 = ( xˆ  yˆ  zˆ )
2
1a
a3 = ( xˆ  yˆ  zˆ )
2
Translation vectors :
Connect the lattice point at the origin to lattice points at the body centers

Face Centered Cubic (FCC)
Primitive Unit Cell
Lattice
Constant
Conventional Unit Cell

(Full Cube)
Translation vectors :
Connect the lattice point at the origin to lattice points at the face centers

The Wigner-Seitz Method to Construct a Primitive Cell
A simple, geometric method to construct a Primitive Cell is called the

Wigner - Seitz Method

Wigner - Seitz Method
1.Choose a starting lattice point.

2.Draw lines to connect that point to
all its nearest neighbors.
3.At the mid-point & normal to these
lines, draw new lines.
4.The volume enclosed is called a
Wigner-Seitz cell.

NaCl and CsCl Crystal Structure
AX Type
A Cation
X Anion
Equal no of Cations and Anions : Referred as AX compounds.
Most common AX crystal structure : NaCl (or) Rock Salt Structure

Cl-
Na+
FIRST AX TYPE
Unit cell of NaCl :

FCC arrangement of anions
One cation at cube center ; One cation at the center of cube edges.
Alternate arrangement : Produce the same crystal structure

Lattice : FCC
Basis : one Na atom and one Cl atom
Basis
Unit cell contains 4 NaCl molecules

Second AX Type - CsCl
Anions at the corners and One single

cation at the center
Coordination Number = 8
Interchange of anions with cations

will produce the same crystal
structure
Basis
(0,0,0); (½,½,½)

Crystallographic points, Directions and Planes

Crystalline materials
Specify a particular point :

Crystallographic direction (or) Crystallographic
plane of atoms.
Convention :
Three numbers or Indices : Designate the point
locations, directions and planes.
POINT COORDINATES
Position of any point : Generalized coordinates

(q,r and s)
P = qa + rb + sc
(a,b and c - Unit cell edge lengths)
where q, r and s are some fractional lengths.
Values of q, r and s - less than (or) equal to unity.

Location of Points having specified coordinates
For the unit cell shown in Fig. (a), locate the point having coordinates ¼ 1 ½
a = 0.48 nm, b = 0.46 nm, c = 0.40 nm; q = ¼ , r = 1, s = 1/2

ANSWER
a = 0.48 nm, b = 0.46 nm, c = 0.40 nm; q = ¼ , r = 1, s = 1/2
P = qa + rb + sc

Crystallographic Directions
Defined as a line between two points (or) Vector

Represent Directions in Square Brackets.
[100], [110] and [111] directions in the unit cell
All parallel directions will have the same indices

-
Draw a [110] direction within a cubic unit cell.
Steps :
1. Construct appropriate unit cell

& coordinate system.
-
2. for [110] direction, find
projections along x, y, and z
axes (i.e. a, -a, 0).
3. Direction : Define a vector

which is passing from origin to
that point P(a, -a, 0). Line in green color

Crystallographic Planes
• Crystallographic planes are specified by Miller indices (hkl)
• Any two planes parallel to each other are equivalent and

have identical indices.
Procedure:
1. Determine the intercepts made by the plane with the three axes.
2. Calculate the reciprocals of the intercepts.
3. Divide by a common factor to convert to smallest possible integers.

Determine the miller indices of the plane
Example 1 a b c
1. Intercepts 1 1  z
c
2. Reciprocals 1/1 1/1 1/
1 1 0
y
a b
3. Reduction none
x
4. Miller Indices (110)

Example 2 a b c z
1. Intercepts 1/2   c
2. Reciprocals 1/½ 1/ 1/

2 0 0
y
a b
3. Reduction 1 0 0
x

Example 3 z
 y
a  b

ANSWER
Example 3 a b c
1. Intercepts 1/2 1 3/4
2. Reciprocals 1/½ 1/1 1/¾

2 1 4/3
3. Reduction 6 3 4

Any two planes parallel to each other
are equivalent and have identical
indices.

Z

(111)

Below is a Unit Cell for a hypothetical metal
(a) To which crystal system does this unit cell belong?
(b) What would this crystal structure be called?
(c) Calculate the density of the material, given that its

at. weight is 141g/mol?.

ANSWER
(a) The unit cell shown belongs to the Tetragonal crystal system
(a = b = 0.35 nm, c = 0.45 nm, and α = β = γ = 90°)
(b) The crystal structure would be called body-centered tetragonal.
(c) As with BCC, n = 2 atoms/unit cell. Also, for this unit cell
VC = (3.5 × 10−8 cm)2(4.5 × 10−8 cm)

= 5.51 ×10−23cm3
ρ = nA/VCNA
= (2 X 141)/(5.51 × 10-23cm3)(6.023 × 1023 atoms/mol)
= 8.49 g/cm3

Here are three different crystallographic planes for a unit cell of a
hypothetical metal. The circle represent atoms.
(a) To what crystal system does the unit cell belong?

(a) Tetragonal system since a = b = 0.40 nm, c = 0.55 nm, and α = β = γ = 90°.
(b) Body-centered tetragonal since the unit cell has tetragonal symmetry,
and an atom is located at each of the corners, as well as the cell center.

Below are shown three different crystallographic planes for a
unit cell of some hypothetical metal. The circle represents
atoms
(a) To what crystal system does the unit cell belong?

(c) If the density of this metal is 18.91 g/cm3., determine its
atomic weight?
(a) Orthorhombic crystal system
a = 0.25 nm, b = 0.30 nm, c = 0.20 nm, and α = β = γ = 90°
(b) Face-centered orthorhombic.
(c) Atomic weight = 42.7 g/mol

1) LINEAR DENSITY
2) PLANAR DENSITY

number of atoms centered on direction vector
Linear Density =
length of direction vector
UNITS OF LINEAR DENSITY ----------------- Reciprocal length

Determine the linear density of the [110] direction
FCC Unit cell with the [110] direction

Bottom face of the unit cell
Direction vector
Center of the atom X, Y and Z

number of atoms centered on direction vector
Linear Density =
length of direction vector
X and Z Corner atoms :

Shared with one other adjacent unit cell
Y atom :
Lies within the unit cell
No. of atoms on the direction vector - 2
Length of the vector - 4R
2 atoms 1
Linear Density110 = =
4R 2R
number of atoms centered on a plane
Planar Density =
area of plane
UNITS OF PLANAR DENSITY ------------------- Reciprocal Area

Determine the planar density of the (110) plane
Atomic packing of FCC (110) plane

number of atoms centered on a plane
Planar Density =
area of plane
No. of atoms on the plane - 2
Area of the plane - (4R) (2R√2)
2 atoms 1
Planar density110 = =
8R 2 2 4 R 2 2

Single Crystals are Anisotropic in Nature
Example : Modulus of elasticity (E) in BCC iron
PHYSICAL PROPERTIES OF THE MATERIAL DEPENDS ON THE

CRYSTALLOGRAPHIC DIRECTION

SCANNING TUNNELING MICROSCOPY
• Atoms can be arranged and imaged!
Iron atoms
Carbon monoxide arranged on a
molecules arranged copper (111)
on a platinum (111) surface. These
surface. Kanji characters
represent the word
“atom”.

Direct Imaging of Atomic Structure
Scanning Tunneling Microscopy
(111) surface of fcc Pt at 4K

Nearest neighbor distance = 2.78A

Crystal Structure Data
CHAPTER 1 ENDS

PROBLEMS

If unit cells having following characteristics
(i) a = 10.8A, b = 9.47A and c = 5.2A

a = 41, b = 83 and  = 93
(ii) a = b = 10.73 A and c = 14.3 A

a = b = 90 and  = 120
Identify to which crystal system do these unit cells belong?
i) Triclinic
ii) Hexagonal

Calculate the angle between [111] and [001] directions in a cubic crystal

The angles between the tetrahedral bonds of diamond are the same as the
angles between the body diagonals of a cube. Find the value of the angle.

Sketch the atomic packing of
(a) 100 plane for the FCC crystal structure
(b) 111 plane for the BCC crystal structure

DRAW AN ORTHORHOMBIC UNIT CELL, AND REPRESENT A [211] DIRECTION
Orthorhombic unit cell (a ≠ b ≠ c, α = β = γ = 90°)

DETERMINE THE MILLER INDICES FOR THE PLANES SHOWN IN THE FOLLOWING UNIT CELL

x y z
Intercepts in terms of a, b, and c 1/2 1/3 ∞
Reciprocals of intercepts 2 3 0
Miller Indices (230)

The unit cell of uranium has orthorhombic symmetry with a, b and c lattice
parameters are 0.286, 0.587 and 0.495 nm, respectively. If its density, atomic
weight and atomic radius are 19.05 g/cm3, 238.03 g/mol and 0.1385 nm
respectively, compute the atomic packing factor.

Titanium has an HCP crystal structure and a density of 4.51 g/cm 3.
Atomic Weight = 47.9 g/mol
(a) What is the volume of its unit cell in cubic meters?
(b) If the c/a ratio is 1.58, compute the values of c and a.

n = 6 atoms/unit cell
ATi = 47.9 g/mol
VC = nATi / ρNA
Part a : Answer
VC = 1.058 x 10-28 m3
VC = 6R2c√3
R = a/2
VC = 6(a/2)2c√3
(c = 1.58a)
Part b : Answer
a = 0.296 nm
c = 0.468nm
(a) Derive linear density expressions for FCC [100] and [111]
directions in terms of the atomic radius R.
(b) Compute and compare linear density values for these

same two planes for copper.
At. Radius of Copper = 0.128 nm
LD100 = 1atom / 2R√2
Length = Unit cell edge length
For this [111] direction, there is the

equivalence of 1 atom that is centered on
the direction vector.
“z” - length in this figure, which is equal to
z2 = x2+ y2
z2 = (4R)2 + (2R√2)2
z = 2R√6
LD111 = 1atom / 2R√6

The atomic radius for copper is 0.128 nm
L100 = 2.76 × 109m−1
L111 = 1.59 × 109m−1

(a) Derive planar density expressions for FCC (100) and (111)
planes in terms of the atomic radius R.
(b) Compute and compare planar density values for these

same two planes for aluminium.
Atomic radius of aluminium = 0.143 nm
2 atoms associated with FCC (100)
plane.
Area of the Square = (2R√2)2 = 8R2
PD100 = 1/4R2
2 atoms in FCC (111) plane.
Area of the traingle = ½ bh
(2R)2 + h2 = (4R)2
h = 2R√3
PD111 = 2 atoms / 4R2 √3

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Chapter 1 : Crystal Structure

• Periodic Arrays of Atoms

BITS Pilani, Hyderabad Campus

CRYSTALLINE MATERIAL NON - CRYSTALLINE MATERIAL

Examples : Long range atomic order is absent. It is

BITS Pilani, Hyderabad Campus

Crystalline SiO2 Noncrystalline SiO2

Atoms pack in periodic Atoms have no periodic packing

BITS Pilani, Hyderabad Campus

Single crystal : Monocrystalline solid (Uniform Periodic arrangement of atoms)

GARNET - Found in China

Electronic Microcircuits - Single Crystals of silicon and other semiconductors

Experimental Evidence of periodic structures :

Built up of identical “building blocks”.

BITS Pilani, Hyderabad Campus

Crystal Structure = Lattice + Basis

Lattice : Three dimensional periodic array of points in space.

Basis : Attaching atoms (or) groups of atoms to each lattice point.

BITS Pilani, Hyderabad Campus

BITS Pilani, Hyderabad Campus

BITS Pilani, Hyderabad Campus

BITS Pilani, Hyderabad Campus

Repeated translation of two vectors a and b.

• Symmetrically equivalent points in the lattice : Translation vector T.

BITS Pilani, Hyderabad Campus

Unit cell - Smallest unit (Generate the space lattice).

Unit Cell - Square lattice (Joining four neighbouring lattice points).

BITS Pilani, Hyderabad Campus

Repeated translation of three vectors a, b and c.

T = n1a + n2b + n3c

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Bravais Lattices Non-Bravais Lattices

BITS Pilani, Hyderabad Campus

BITS Pilani, Hyderabad Campus

Only 14 ways of arranging the points in space

14 Space Lattices - Bravais Lattices.

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Different possible combinations of a, b, c and α, β, 

BITS Pilani, Hyderabad Campus

BITS Pilani, Hyderabad Campus

• Cubic : Simple cubic, BCC, FCC

• Tetragonal : Simple, Centered tetragonal

• Orthorhombic : Simple, Base-centered, body-centered, face-centered

• Monoclinic : Simple, centered

• Triclinic, Trigonal, hexagonal : Simple

BITS Pilani, Hyderabad Campus

BITS Pilani, Hyderabad Campus

BITS Pilani, Hyderabad Campus

BITS Pilani, Hyderabad Campus

BITS Pilani, Hyderabad Campus

Simple Cubic Body Centered Face Centered

Atoms touch along the cube edges.

• Rare due to poor packing (only Po has this structure)

BITS Pilani, Hyderabad Campus

Determines the packing of atoms in the unit cell.

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• APF for a simple cubic structure = 0.52

BITS Pilani, Hyderabad Campus

Atoms touch along the cube diagonals.

Unit cell of BCC - 2 atoms.

Unit cell contains:

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• APF for a body-centered cubic structure = 0.68

BITS Pilani, Hyderabad Campus