MSE 250: Structure and Properties of Materials

3. Crystalline Structure of Solids

Instructor: Prof. Yang Jiao (yang.jiao.2@asu.edu)

Office: Engineering Research Center Rm 387
Phone: 480-965-4560

Expected Outcome
Key concepts:
Crystal and Amorphous Solids;
Basic crystal structures (FCC, BCC, HCP)
Complex crystal structures (NaCl, CsCl, Perovskite)
Crystal directions and crystal planes

Skills:
Compute the density for given crystal structure
Understand and draw a given crystal structure
Determine index for given crystal direction and plane

 Atomic structures

Electronegativity

Atomic bonding (metallic, covalent, ionic, )

Atomic Structure of Solids

Solids form in three types of structures:
Crystals: orderly arrangement of atoms

Atomic Structure of Solids

Amorphous: no long-range order is present, but short-range order

can be present, for example in A2B3 glass each A atom is
coordinated by three B atoms and each B atom by two A atoms

Almost all metals exist as crystals. Three major types are FCC, BCC,
and HCP.
FCC (Faced Centered Cubic)
examples: Cu, Al, Au, Ag, Fe (1183 1663 K)

Cross section

4R a 2 a 2
4R a 2

Number of atoms in the cube = 4

BCC (Body Centered Cubic)

examples: Fe ( <1183K), W, Mo, Nb, Cr

Diagonal cross section

4R a 2 a 2 a 2
4R a 3

Number of atoms in the cube = 2

HCP Hexagonal Close Packed

examples: Zn, Co, Ti(<1173K) Zr
(<1138K)

A
c

A layer

A
a
a = 2R
A& B
layers

Number of atoms in the = 5

CsCl

C s+
Cl

1 Cs+ in center of cell

+ 8 Cl shared between 8 cells = 1 C- per cell
----------------------------------------------------------net charge = 0

Calculation of density
mass
Density

volume

# of atoms atomic mass

1
NA

volume of unit cell

NA = Avogadros number
= 6.02 1023 atoms/mole

Example: BCC Fe: radius = R = 0.124nm; Atomic weight = 55.85g/mol

Number of atoms in cell:
Center:
= 1/cell
Corners: 8 shared between 8 cells = 1/cell
-----------------------------------------------Total: 2/cell

4 0.124 10 7 cm
a

2.86 10 8 cm
1.73
3
4R

2.35 10 23 cm 3
Volume a
unitcell

mole
1.85 10 22 g
55.85 g
mass 2atoms

23
mol
unitcell

6.02 10 atoms

density

1.85 10 -22 g
2.35 10 - 23 cm 3

7.87 gm
cm 3

Most ceramics have a density of 2-4 g/cm3

SiO2: 2.65 g/cm3
Al2O3: 3.97 g/cm3
Most polymers have a density of 1 g/cm3
Polyethylene: 0.92 0.96 g/cm3
Polyvinylchloride: 1.3 1.6 g/cm3
Polystyrene: 1.1 g/cm3
Most metals have a density of 3-15 g/cm3
Al: 2.7 g/cm3
Copper: 8.96 g/cm3
Iron: 7.87 g/cm3
Gold: 18.9 g/cm3

Crystal directions
Crystal directions are defined in the following way, relative to the unit cell.
1) Choose a beginning point (X1, Y1, Z1) and an ending point (X2, Y2,
Z2), with the position defined in terms of the unit cell dimensions.
Beginning point:
(X1, Y1, Z1):
(1, 1, 0)
Ending point:
(X2, Y2, Z2):
(1/2, 0, 1)
2) Calculate the differences in each direction, X, Y, Z.
X, Y, Z :
(-1/2, -1, 1)
3) Multiply the differences by a common constant to convert them to the
smallest possible integers u, v, w
(u, v, w)
:
(-1, -2, 2)

4) The conversion is to place the integers inside square brackets without

commas as [u v w]. If any of the values are negative, replace the
minus sign with a bar over the_ index.
_
[u v w] :
[1 2 2]
5) The notation < U V W> denotes a family of equivalent directions
which represent permutations of integer indices and signs. e.g.
<110> = [110], [101], [011]
Z

__

[1 2 2]

Some important crystal directions

[0 0 1 ]

[11 1]

[0 10 ]

[11 0]
[1 0 0 ]

Crystal planes
All crystal planes may be identified by their
Miller indices, which are the reciprocal of
the intercepts of the plane with the a, b, and
c axes of the unit cell

1 /2

1 /4
Y

1 /2

(1 2 1)

To determine the Miller Indices of a plane:

(example: see figure)
1) Find the intercepts of the plane with the
axes of the unit cell. (1/2 1/4 1/2)
2) Take the reciprocal of the intercepts. (2 4
2)
3) Multiply the reciprocals by the smallest
number which converts all the reciprocals to
integers. These integers are called h, k, and
l, respectively, and are normally written as
(h k l); they are the Miller indices of the
plane. (1 2 1)

Three important crystal planes

( 1 0 0)

(1 1 0 )

(1 1 1 )

Three important crystal planes

( 1 0 0)

(1 1 0 )

(1 1 1 )

Expected Outcome
Key concepts:
Crystal and Amorphous Solids;
Basic crystal structures (FCC, BCC, HCP)
Complex crystal structures (NaCl, CsCl, Perovskite)
Crystal directions and crystal planes

Skills:
Compute the density for given solid
Understand and draw a given crystal structure
Determine index for given crystal direction and plane