CRYSTAL STRUCTURE

Group no :- 3
Group members
Amlan panda - MEE20L08
Preetam sahoo - MEE20L23
Uditanshu panda – MEE20L27
 Types of solids

• Solids can be divided into two groups based on

the arrangement of the atoms. These are

–Crystalline

–Amorphous
 Types of solids

• In a Crystalline solid, atoms are arranged in

an orderly manner. The atoms are having
long range order.
– Example : Iron, Copper and other metals,
NaCl etc.
• In an Amorphous solid, atoms are not
present in an orderly manner. They are
haphazardly arranged.
– Example : Glass
 Materials and Packing
Crystalline materials...
• atoms pack in periodic, 3D arrays
• typical of: -metals
-many ceramics
-some polymers crystalline SiO2
Adapted from Fig. 3.40(a),
Callister & Rethwisch 3e.

Si
Noncrystalline materials... Oxygen
• atoms have no periodic packing
• occurs for: -complex structures
-rapid cooling
"Amorphous" = Noncrystalline noncrystalline SiO2
Adapted from Fig. 3.40(b),
Callister & Rethwisch 3e.

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 Metallic Crystal Structures
• How can we stack metal atoms to minimize empty
space?
2 - Dimensions

vs.

Now stack these 2-D layers to make 3-D structures

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 Metallic Crystal Structures
• Tend to be densely packed.
• Reasons for dense packing:
- Typically, only one element is present, so all atomic
radii are the same.
- Metallic bonding is not directional.
- Nearest neighbor distances tend to be small in
order to lower bond energy.
- Electron cloud shields cores from each other
• Have the simplest crystal structures.

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 SOME DEFINITIONS
• …
Lattice: 3D array of regularly spaced
points
• Crystalline material: atoms situated
in a repeating 3D periodic array over
large atomic distances
• Amorphous material: material with
no such order
• Hard sphere representation: atoms
denoted by hard, touching spheres
• Reduced sphere representation
• Unit cell: basic building block unit
(such as a flooring tile) that repeats
in space to create the crystal
structure
 CRYSTAL SYSTEMS

• Based on shape of unit cell ignoring actual atomic locations

• Unit cell = 3-dimensional unit that repeats in space
• Unit cell geometry completely specified by a, b, c &   
lattice parameters or lattice constants)
• Seven possible combinations of a, b, c &   , resulting in
seven crystal systems
CRYSTAL SYSTEMS
 The Crystal Structure of Metals

• Metals and Crystals

– What determines the strength of a
specific metal.

• Four basic atomic arrangements

 Simple Cubic Structure (SC)
• Rare due to low packing density (only Po has this structure)
• Close-packed directions are cube edges.

• Coordination # = 6
(# nearest neighbors)

No. of atoms/unit cell : 8 corners x 1/8 =

1
12
(Courtesy P.M. Anderson)
Body Centered Cubic Structure (BCC)
• Atoms touch each other along cube diagonals.
--Note: All atoms are identical; the center atom is shaded
differently only for ease of viewing.

ex: Cr, W, Fe (), Tantalum,

Molybdenum
• Coordi
nation
#=8

Adapted from Fig. 3.2,

Callister & Rethwisch 3e.

2 atoms/unit cell: 1 center + 8 corners x

(Courtesy P.M. Anderson) 1/8 14
Face Centered Cubic Structure (FCC)
• Atoms touch each other along face diagonals.
--Note: All atoms are identical; the face-centered atoms are shaded
differently only for ease of viewing.

ex: Al, Cu, Au, Pb, Ni, Pt, Ag

• Coordination # =
12

Adapted from Fig. 3.1, Callister & Rethwisch 3e.

4 atoms/unit cell: 6 face x 1/2 + 8 corners x 1/8

(Courtesy P.M. Anderson)
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 Review of the three basic
Atomic Structures

B.C.C.

F.C.C

H.C.P
 FCC Stacking Sequence
• ABCABC... Stacking Sequence
• 2D Projection

B B
C
A
A sites B C B C B
B B
sites B
C sites
A
• FCC Unit Cell B
C

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Hexagonal Close-Packed Structure (HCP)
• ABAB... Stacking Sequence
• 3D Projection • 2D Projection

A
sites Top layer
c
B sites
Middle layer
A sites
a Adapted from Fig. 3.3(a),
Bottom layer
Callister & Rethwisch 3e.

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 COORDINATION NUMBER
It is the number of nearest equidistant
neighbours of an atom in the lattice
Consider a simple cubic structure.

Six atoms are touching the blue atom in both

horizental as well as vertical axis.

Hence, the blue atom is having six nearest

neighbours.

Therefore, for a Simple cubic lattice:

coordination number, CN = 6
 ATOMIC PACKING FACTOR

• Fill a box with hard spheres

– Packing factor = total volume of spheres in box
/ volume of box
– Question: what is the maximum packing factor you
can expect?
• In crystalline materials:
– Atomic packing factor = total volume of atoms in unit
cell / volume of unit cell
– (as unit cell repeats in space)
 Atomic Packing Factor (APF)
Volume of atoms in unit cell*
APF =
Volume of unit cell
*assume hard spheres
• APF for a simple cubic structure = 0.52
volume
atoms atom
a 4
unit cell 1 3
3  (0.5a)
R=0.5a APF =
a3 volume
close-packed
unit cell
directions contains 8 x
1/8 =
1 atom/unit cell 22
Adapted from Fig. 3.42,
 Atomic Packing Factor: BCC
• APF for a body-centered cubic structure = 0.68

3a

2a

Adapted from R Close-packed directions:

Fig. 3.2(a), Callister &
Rethwisch 3e.
a length = 4R =
atom 4 volume
s cell  ( 3a/4) 3 3 a
unit 2 atom
3
APF =
a3 volume
unit cell 23
 Atomic Packing Factor: FCC
• APF for a face-centered cubic structure = 0.74
maximum achievable APF
Close-packed directions:
length = 4R =
2a

Unit cell contains:

6 x 1/2 + 8 x
1/8
atoms = 4 4atoms/unit cell volume
 ( 2a/4) 3
unit cell 4 atom
3
APF =
a3 volume
unit cell
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Hexagonal Close-Packed Structure (HCP)
• ABAB... Stacking Sequence
• 3D Projection • 2D Projection

A Top layer
c
sites
B sites Middle layer

A sites Bottom layer

a Adapted from Fig. 3.3(a),
Callister & Rethwisch 3e.

• Coordination no = 12 6 atoms/unit cell

• APF = 0.74
• c/a = 1.633 25
 Important Properties of unit cell

SC BCC FCC HCP

Relation between atomic radius a = 2r 3a  4r 2a  4r
(r) and lattice parameter (a) a  2r

Effective Number of atoms per 1 2 4 6

unit cell
Coordination Number (No. of 6 8 12 12
nearest equidistant neighbours)
Packing Factor 0.52 0.68 0.74
0.74