Heba Ali

1
THE STRUCTURE OF
CRYSTALLINE SOLIDS
by
Heba Ali Omar
2
INTRODUCTION
• Crystalline materials
- atoms(ions or molecules) in repeating 3D pattern (called a

lattice)
• Lattice
- collection of points arranged in a periodic pattern

• unit cells
- smallest repeating volume within a crystal

3
METALLIC CRYSTAL
STRUCTURES
.
...
4
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)
Click once on image to start animation

(Courtesy P.M. Anderson)
5
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 (0.5a) 3
3
R=0.5a APF =
a3 volume
close-packed directions
unit cell
contains 8 x 1/8 =
1 atom/unit cell
Adapted from Fig. 3.24,
Callister & Rethwisch 8e.
6
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

Adapted from Fig. 3.2,

Click once on image to start animation Callister & Rethwisch 8e.
(Courtesy P.M. Anderson)
2 atoms/unit cell: 1 center + 8 corners x 1/8
7
Atomic Packing Factor: BCC

• APF for a body-centered cubic structure = 0.68
3a
2a
Close-packed directions:
Adapted from R length = 4R = 3 a
Fig. 3.2(a), Callister &
Rethwisch 8e.
a
atoms volume
4
unit cell 2  ( 3a/4) 3
3 atom
APF =
3 volume
a
unit cell
8
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

Adapted from Fig. 3.1, Callister & Rethwisch 8e.

Click once on image to start animation
(Courtesy P.M. Anderson) 4 atoms/unit cell: 6 face x 1/2 + 8 corners x 1/8
9
Atomic Packing Factor: FCC

• APF for a face-centered cubic structure = 0.74
maximum achievable APF
Close-packed directions:
length = 4R = 2 a
2a
Unit cell contains:
6 x 1/2 + 8 x 1/8
= 4 atoms/unit cell
a
Adapted from
Fig. 3.1(a),
Callister & atoms volume
Rethwisch 8e. 4 3
unit cell 4 ( 2a/4)
3 atom
APF =
3 volume
a
unit cell
10
FCC Stacking Sequence

• ABCABC... Stacking Sequence
• 2D Projection
B B
C
A
A sites B B B
C C
B sites B B
C sites
A
• FCC Unit Cell B
C
11
Hexagonal Close-Packed Structure

(HCP)
• ABAB... Stacking Sequence
• 3D Projection • 2D Projection
A sites Top layer

c
B sites Middle layer
A sites Bottom layer

a Adapted from Fig. 3.3(a),
Callister & Rethwisch 8e.
• Coordination # = 12 6 atoms/unit cell

• APF = 0.74 ex: Cd, Mg, Ti, Zn
• c/a = 1.633
12
Theoretical Density, 
Mass of Atoms in Unit Cell
Density =  =
Total Volume of Unit Cell
nA
 =
VC NA
where n = number of atoms/unit cell

A = atomic weight
VC = Volume of unit cell = a3 for cubic
NA = Avogadro’s number
= 6.022 x 1023 atoms/mol
13
Theoretical Density, 
Ex: Cr (BCC) •
A = 52.00 g/mol
R = 0.125 nm
n = 2 atoms/unit cell
R
Adapted from
a a = 4R/ 3 = 0.2887 nm
Fig. 3.2(a), Callister &
Rethwisch 8e.
atoms
g
unit cell 2 52.00 theoretical = 7.18 g/cm3
mol
= actual = 7.19 g/cm3
a3 6.022 x 1023
volume atoms
unit cell mol
14
Crystals as Building Blocks

• Some engineering applications require single crystals:
-- diamond single -- turbine blades
crystals for abrasives Fig. 8.33(c), Callister &
Rethwisch 8e. (Fig. 8.33(c)
(Courtesy Martin Deakins,
courtesy of Pratt and
GE Superabrasives,
Whitney).
Worthington, OH. Used with
permission.)
• Properties of crystalline materials

often related to crystal structure.
-- Ex: Quartz fractures more easily
along some crystal planes than

others. (Courtesy P.M. Anderson)
15
Polycrystals Anisotropic
• Most engineering materials are polycrystals.
Adapted from Fig. K,

color inset pages of
Callister 5e.
(Fig. K is courtesy of
Paul E. Danielson,
Teledyne Wah Chang
Albany)
1 mm
• Nb-Hf-W plate with an electron beam weld. Isotropic

• Each "grain" is a single crystal.
• If grains are randomly oriented,
overall component properties are not directional.
• Grain sizes typically range from 1 nm to 2 cm
(i.e., from a few to millions of atomic layers).
16
Single vs Polycrystals
• Single Crystals E (diagonal) = 273 GPa
Data from Table 3.3,
-Properties vary with Callister & Rethwisch
8e. (Source of data is
direction: anisotropic. R.W. Hertzberg,
Deformation and
-Example: the modulus Fracture Mechanics of
Engineering Materials,
of elasticity (E) in BCC iron: 3rd ed., John Wiley and
Sons, 1989.)
E (edge) = 125 GPa

• Polycrystals
-Properties may/may not 200 m Adapted from Fig.
4.14(b), Callister &
vary with direction. Rethwisch 8e.
(Fig. 4.14(b) is courtesy
-If grains are randomly of L.C. Smith and C.
Brady, the National
oriented: isotropic. Bureau of Standards,
Washington, DC [now
(Epoly iron = 210 GPa) the National Institute of
-If grains are textured, Standards and
Technology,
anisotropic. Gaithersburg, MD].)
17
Polymorphism
Two or more distinct crystal structures for the same •
material (allotropy/polymorphism)
iron system
titanium
liquid
, -Ti
1538ºC
BCC -Fe
carbon
1394ºC graphite
diamond,
FCC -Fe
912ºC
BCC -Fe
18
X-Ray Diffraction
Diffraction gratings must have spacings comparable to •

.the wavelength of diffracted radiation
Can’t resolve spacings   •
Spacing is the distance between parallel planes of •
.atoms
19
X-Ray
z Diffractionz Pattern z
c c c
y (110) y y
a b a b a b
Intensity (relative)
x x x (211)
(200)
Diffraction angle 2
Diffraction pattern for polycrystalline -iron (BCC)

Adapted from Fig. 3.22, Callister 8e.

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1

- atoms(ions or molecules) in repeating 3D pattern (called a

- collection of points arranged in a periodic pattern

- smallest repeating volume within a crystal

Simple Cubic Structure (SC)

Click once on image to start animation

Atomic Packing Factor (APF)

Body Centered Cubic Structure (BCC)

ex: Cr, W, Fe (), Tantalum, Molybdenum

Adapted from Fig. 3.2,

Atomic Packing Factor: BCC

Face Centered Cubic Structure (FCC)

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

Adapted from Fig. 3.1, Callister & Rethwisch 8e.

Atomic Packing Factor: FCC

FCC Stacking Sequence

Hexagonal Close-Packed Structure

A sites Top layer

A sites Bottom layer

• Coordination # = 12 6 atoms/unit cell

where n = number of atoms/unit cell

Crystals as Building Blocks

• Properties of crystalline materials

along some crystal planes than

Adapted from Fig. K,

• Nb-Hf-W plate with an electron beam weld. Isotropic

E (edge) = 125 GPa

Diffraction gratings must have spacings comparable to •

Diffraction pattern for polycrystalline -iron (BCC)

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