03 - Crystal Structures of Metals

AES 402A - Materials Science & Engineering
Crystal Structure of (Metal) Solids

A.) Fundamental Concepts
Solid materials are classified according to the regularity of which the atoms are arranged with
respect to each other. Some properties of solid materials depends on these atomic arrangement which
could be ordered or could have absence of order.
1.) Crystalline solids

Atoms are arranged in 3-dimensional repeated or periodic array over large atomic distances. All
metals, most ceramics, & certain polymers have crystalline structures.
2.) Non-crystalline or Amorphous solids

Atoms are arranged in a random pattern; no long-range orders exist; short range orders are timely
unstable. The structure of an amorphous solid is in analogous to a “frozen” liquid. Glass is a
commonly known amorphous solid
B.) Describing the crystalline structure :

1.) Hard sphere model - atoms are 3.) Reduced-sphere unit cell
thought of as solid spheres with ( or simply a Unit Cell) - a small
well defined diameters. repeat entity representing the
symmetry of a crystal structure
2.) Crystal lattice or simply a "lattice" - A 3-dimensional array of points coinciding

with the center of the atoms. Used sometimes in the context of crystal structure.
C.) There are 7 Crystal System (Cubic, Hexagonal, Tetragonal, Rhombohedral, Orthorhombic, Monoclinic,
and Triclinic), but we will however limit our study on the following crystalline structures common in metals :
a.) Body-centered cubic- a cubic unit cell with atoms located at

all 8 corners, and a single atom at the cube center. See
the figure on the right.
b.) Face-centered cubic-a unit cell of cubic geometry , with atoms

located at each of the corners, and the centers of all cube
faces. See the figures on the right.
c.) Hexagonal closed-packed- the top and bottom faces of the unit cell
consist of 6 atoms that form regular hexagons and surround a single
atom at the center. A plane between the top and the bottom planes
has 3 additional atoms. See the figure on the right.
d.) Simple cubic- the unit cell has 1 atom each at the corner of the cube
See figures on the right.
Details for each of these crystal structures are found in the Summary of Crystal Structures of Metal
(Sheet2 of this worksheet)
D.) Polymorphism and Allotrophy

Polymorphismis the phenomenon where substances and compounds (including some metals and non-
metals) can have numerous crystal structures - can exist in more than one crystalline form with
different space lattice arrangements. When found in elemental solids the condition is termed as
allotrophy.
E.) Single crystal- atoms are in a repeating or periodic array
over the entire extent of the material Properties vary with
direction - “anisotropic” material. Example of anisotropy :
BCC iron E (diagonal) = 272 Gpa, E(edge) - 125 Gpa
grain boundaries
F.) Polycrystalline material- comprised of many small
crystals or grains. The grains have different crystallographic
orientation. There exist atomic mismatch within the regions Common
where grains meet. These regions are called grain boundaries. Steel
In polycrystalline materials, grain orientations are random, so
bulk material properties are isotropic Example: Common
steel is polycrystalline. grains
G.) Summary-Crystal Structure & Properties

w Atoms may pack in : a.) crystalline - in periodic array, b.) amorphous - random, or non-periodic
w Theoretical or true density can be calculated based on : crystal structure, atomic radius
w The ranking of density generally follows...
w metals have largest densities = closed-packing (metallic bonding), large atomic masses
w ceramics have intermediate densities = less dense packing (covalent-bonding)
w polymers: smallest densities = poor packing (often amorphous), made of lighter elements
w composites: intermediate densities
w Single crystals: generally anisotropic.
w Polycrystals w/randomly oriented crystals: isotropic
H.) SAMPLE PROBLEMS

Example problem # 1
Compute the true density of copper in g/cm3. The crystal structure of Cu is FCC.
Atomic radius of Cu = 0.1278 nm. Atomic weight of Cu = 63.5 g/mole.
Solution: Density,r= weight / volume

Cu has FCC structure, hence has 4 atoms/unit cell :
Wt of Cu in a unit cell
= (4 atoms) x (1 mole / 6.023 x 1023atoms) x (63.5 g/mole) FCC
= (42.176)(10-23) grams Cu
Vol. of Cu unit cell (FCC) = [2R(2)1/2]3= [(2)(0.1278)(2)1/2]3
= 0.047453 nm3---> convert to cm3= (0.047453)(102/109)3
= (0.047453)(10-21) cm3
Density,r= (42.172)(10-23g) / (0.047453)(10-21) cm3
= 8.89 g/cm3
Example problem #2
Calculate the radius of vanadium atom given that it has BCC crystal structure,
a density of 5.6 g/cm3, and an atomic weight of 50.9 g/mole.
Solution: Volume = weight / density BCC

BCC crystal has 2 atoms in a unit cell
Vol. of a BCC unit cell = [(4R/(3)1/2]3
Wt. of Va in a unit cell = (2 atoms)(1 mole/(6.023 x 1023
atoms)(50.9 g/mole) = 16.9019 x 10-23g.
Volume = weight / density
[4R/(3)1/2]3 = 16.9019 x 10-23g / (5.6 g /cm3)
R = [(16.9019 x 10-23)(3)1/2/[(4)(5.6)]1/3] = 2.4234 x 10-8cm
= 2.4234 x 10-8cm x ( 109nm/102cm) = 0.2423 nm
Example problem #3
Rhenium has an HCP crystal structure, an atomic radius = 0.137 nm, and a c/a ratio = 1.615.
Calculate its unit cell volume, and the values of a & c.
Solution: HCP
Volume of 6 atoms = (6)(4/3)(p)(0.137)3= 0.064625 nm3
APF of HCP crystal = 0.74 = (0.06425)/(unit cell volume)
Unit cell volume = (0.06425)/(0.74) = 0.08682 nm3
Unit cell volume = (Area of base of hexagon)(c)
Area of base = (6)(1/2)(a)[a2– (a/2)2]1/2= (3/2)(3)1/2(a)2
Unit cell volume = [(3/2)(3)1/2(a)2](1.615a) = (3/2)(1.615)(3)1/2(a)3
a = 0.274 nm
c = 1.615a = (1.615)(0.274) = 0.442 nm
I.) Exercise problems

1.) Zirconium has an HCP crystal structure and a density of 6.51 g/cm 3.
a.) What is the volume of its unit cell (in nm ) ?
b.) If the c/a ratio = 1.593, compute the values of c and a.
2.) A hypothetical metal has a simple cubic structure. If the atomic weight is 70.4 g/mole,
and the atomic radius is 0.126 nm, what is its density ?
3.) A hypothetical metal of tetragonal crystal structure has lattice parameter of a = b = 0.459 nm,
and c = 0.495 nm. It has an APF = 0.692. and atomic radius = 0.1625 nm. Compute : a.) the
number of atoms in its unit cell ? b.) its true density (in grams/cm3) if its mol. weight = 114.82.
You may print and bring this page for Quiz #3 and for the Prelim Exam
METAL CRYSTAL STRUCTURES SUMMARY

BODY FACE
CENTERED CENTERED
Crystal Structure Classification CUBIC CUBIC
( BCC ) ( FCC )
1.) Coordination number - This is

the number of nearest neighbor 8 12
atoms or touching atoms for
each atom.
2.) Atoms contained in the unit cell 2 4
3.) Unit cell dimension (a) in terms a = 4R / (3)1/2 a = 2R(2)1/2

of atomic radius ( R )
4.) Unit cell volume (Vc) in terms of [ 4R / (3)1/2]3 [ 2R(2)1/2]3

atomic radius R
5.) Total volume of atoms contained ( 2 )(4/3)pR3 ( 4 )(4/3)pR3

within the unit cell
6.) Atomic Packing Factor (APF) - p(3)1/2/ 8 p/[3(2)1/2]

Volume of atoms contained in a = 0.68 = 0.74
unit cell / voume of unit cell
Table 3.1 Atomic Radii and Crystal Structure of Some Metals (MSE, W. Callister 5'th edition)
Crystal Atomic
Metal Structure Radii (nm*) Metal
Aluminum FCC 0.1431 Nickel
Cadmium HCP 0.1490 Polonium
Chromium BCC 0.1249 Platinum
Cobalt HCP 0.1253 Silver
Copper FCC 0.1278 Tantalum
Gold FCC 0.1442 Tin
Iron (a) BCC 0.1241 Titanium
Lead FCC 0.1750 Tungsten
Molybdenum BCC 0.1363 Zinc
* 1 nanometer (nm) = 10-9meter
HEXAGONAL
CLOSE- SIMPLE
PACKED CUBIC
( HCP) (SC)
12 6
6 1
ideal c/a = 1.633

but for some HCP a = 2R
metals, this may
deviate.
by calculation 8 R3
based on c/a.
( 6 )(4/3)pR3 ( 1 )(4/3)pR3
0.74 p/ 6
= 0.5236
als (MSE, W. Callister 5'th edition)

Crystal Atomic
Structure Radii (nm*)
FCC 0.1246
Simple Cubic -
FCC 0.1387
FCC 0.1445
BCC 0.1430
Tetragonal -
HCP 0.1445
BCC 0.1371
HCP 0.1332

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AES 402A - Materials Science & Engineering

Crystal Structure of (Metal) Solids

1.) Crystalline solids

2.) Non-crystalline or Amorphous solids

B.) Describing the crystalline structure :

2.) Crystal lattice or simply a "lattice" - A 3-dimensional array of points coinciding

a.) Body-centered cubic- a cubic unit cell with atoms located at

b.) Face-centered cubic-a unit cell of cubic geometry , with atoms

D.) Polymorphism and Allotrophy

G.) Summary-Crystal Structure & Properties

H.) SAMPLE PROBLEMS

Solution: Density,r= weight / volume

Solution: Volume = weight / density BCC

I.) Exercise problems

METAL CRYSTAL STRUCTURES SUMMARY

1.) Coordination number - This is

2.) Atoms contained in the unit cell 2 4

3.) Unit cell dimension (a) in terms a = 4R / (3)1/2 a = 2R(2)1/2

4.) Unit cell volume (Vc) in terms of [ 4R / (3)1/2]3 [ 2R(2)1/2]3

5.) Total volume of atoms contained ( 2 )(4/3)pR3 ( 4 )(4/3)pR3

6.) Atomic Packing Factor (APF) - p(3)1/2/ 8 p/[3(2)1/2]

ideal c/a = 1.633

als (MSE, W. Callister 5'th edition)

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