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University of St La Salle

College of Engineering

CRYSTAL
STRUCTURES &
PROPERTIES
Material Science
Prof. Rico T. Pelor
WHY STUDY CRYSTALLINE SOLIDS?
The properties of some materials are directly related to
their crystal structures.

Berryllium Magnesium

Pure unreformed magnesium and beryllium


of the same crystal structure is brittle.
WHY STUDY CRYSTALLINE SOLIDS?
The properties of some materials are directly related to
their crystal structures.
Pure unreformed gold and silver of the
same crystal structure is less brittle.

Gold Silver
WHY STUDY CRYSTALLINE SOLIDS?
The properties of some materials are directly related to
their crystal structures.
Crystalline ceramics Non crystalline ceramics normally are optically
tend to be opaque transparent.
.
CRYSTAL STRUCTURES & PROPERTIES

ISSUES TO ADDRESS...
• How do atoms assemble into solid structures?
(for now, focus on metals).

• How does the density of a material depend on


its structure?

• When do material properties vary with the


sample (i.e., part) orientation?

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Learning Objectives
After studying this chapter you should be able to do
the following:
1. Describe the difference in atomic/molecular
structure between crystalline and non crystalline
materials.
2. Draw unit cells for face-centered cubic, body
centered cubic, and hexagonal close-packed
crystal structures.
3. Derive the relationships between unit cell edge
length and atomic radius for face-centered cubic
and body-centered cubic crystal structures.
4. Compute the densities for metals having face
centered cubic and body-centered cubic crystal
structures given their unit cell dimensions.
Learning Objectives
After studying this chapter you should be able to do the
following:
5. Given three direction index integers, sketch the
direction corresponding to these indices within a unit
cell.
6. Specify the Miller indices for a plane that has been
drawn within a unit cell.
7. Describe how face-centered cubic and hexagonal
close-packed crystal structures may be generated by
the stacking of close-packed planes of atoms.
8. Distinguish between single crystals and
polycrystalline materials.
9. Define isotropy and anisotropy with respect to
material properties.
ENERGY AND PACKING
• Non dense, random packing

• Dense, regular packing

Dense, regular-packed structures tend to have


lower energy.
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ENERGY AND PACKING
• Non dense, random packing

• Dense, regular packing

Dense, regular-packed structures tend to have


lower energy.
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MATERIALS AND PACKING

Crystal Structure of the material


is the manner in which atoms, ions,
or molecules are spatially arranged.

A crystalline material is one


in which the atoms are situated
in a repeating or periodic array
over large atomic distances.

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MATERIALS AND PACKING
Crystalline materials...
• atoms pack in periodic, 3D arrays
• typical of: -metals
-many ceramics
-some polymers crystalline SiO2
Adapted from Fig. 3.18(a),
Callister 6e.

Noncrystalline materials...
• atoms have no periodic packing
• occurs for: -complex structures
-rapid cooling
"Amorphous" = Noncrystalline noncrystalline SiO2
Adapted from Fig. 3.18(b),
Callister 6e.

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Face centered cubic crystal structure

(a) a hard sphere unit cell (b) reduced-sphere unit cell

Figure adapted from W. G.Moffatt, G.W. Pearsall,


and J.Wulff, The Structure and Properties of
Materials, Vol. I, Structure, p. 51. Copyright © 1964
by John Wiley & Sons, New York. Reprinted by
permission of John Wiley & Sons, Inc.]

(c) an aggregate of
many atoms
LATTICE

Lattice is a three-dimensional
array of points coinciding with
atom positions (or sphere
centers). A hard sphere unit
cell representation

An aggregate of many
atoms
a reduced-sphere unit cell
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When describing crystalline structures, atoms (or ions) are thought
of as being solid spheres having well-defined diameters.

This is termed the atomic hard sphere model in which spheres


representing nearest-neighbor atoms touch one another.
CRYSTAL SYSTEM
Unit cell
 the basic structural unit of a crystal structure
 generally defined in terms of atom (or ion) positions within a
parallelepiped volume.

Crystal system.
 A scheme by which crystal structures are classified according to
unit cell geometry.
 This geometry is specified in terms of the relationships between
edge lengths and interaxial angles.
 There are seven different crystal systems.

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7 CRYSTAL SYSTEM

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7 CRYSTAL SYSTEM

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7 CRYSTAL SYSTEM

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7 CRYSTAL SYSTEM

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7 CRYSTAL SYSTEM

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7 CRYSTAL SYSTEM

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7 CRYSTAL SYSTEM

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ATOMIC PACKING FACTOR

Atomic packing factor ( APF) – fraction of unit cell


volume occupied by atoms

Adapted from Fig. 3.19,


Callister 6e. 6
SIMPLE CUBIC STRUCTURE (SC)
• Rare due to poor packing (only Po has this structure)
• Close-packed directions are cube edges.

• Coordination # = 6
(# nearest neighbors)

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APF For A Simple Cubic Structure

Adapted from Fig. 3.19,


Callister 6e. 6
APF For A Simple Cubic Structure

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APF For A Simple Cubic Structure

APF for a simple cubic structure = 0.52

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BODY CENTERED CUBIC STRUCTURE (BCC)
• Close packed directions are cube diagonals.
--Note: All atoms are identical; the center atom is shaded
differently only for ease of viewing.

-there is one atom at the ½ ½ ½ position and a one-eight atom at each


of eight unit cell corners
• Coordination # = 8

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ATOMIC PACKING FACTOR: BCC

Unit cell c ontains:


1 + 8 x 1/8
R = 2 atoms/unit cell
a

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ATOMIC PACKING FACTOR: BCC

APF for a body-centered cubic structure = 0.68


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ATOMIC PACKING FACTOR: BCC
• APF for a body-centered cubic structure = 0.68

Unit cell c ontains:


1 + 8 x 1/8
= 2 atoms/unit cell
R
a

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FACE CENTERED CUBIC STRUCTURE (FCC)
• Close packed directions are face diagonals.
--Note: All atoms are identical; the face-centered atoms are shaded
differently only for ease of viewing.

• Coordination # = 12

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ATOMIC PACKING FACTOR: FCC

Unit cell c ontains:


6 x 1/2 + 8 x 1/8
a = 4 atoms/unit cell

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ATOMIC PACKING FACTOR: FCC

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ATOMIC PACKING FACTOR: FCC

• APF for a body-centered cubic structure = 0.74

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SAMPLE PROBLEM 01
Palladium crystallizes in a face-centered cubic unit cell.
Its density is 12.023 g/cm3. Calculate the atomic radius
of palladium.

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A face-centered unit cell has an atom in the
middle of each face of the cube. The square
represents one face of a face-centered cube:
Solution:
1) Calculate the average mass of one atom of Pd:
106.42 g mol¯1 ÷ 6.022 x 1023 atoms mol¯1
= 1.767187 x 10¯22 g/atom
2) Calculate the mass of the 4 palladium atoms in the face-centered
cubic unit cell:
1.767187 x 10¯22 g/atom times 4 atoms/unit cell
= 7.068748 x 10¯22 g/unit cell
3) Use density to get the volume of the unit cell:
7.068748 x 10¯22 g ÷ 12.023 g/cm3
= 5.8793545 x 10¯23 cm3
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Solution:
4) Determine the edge length of the unit cell:

[cube root of] 5.8793545 x 10¯23 cm3


= 3.88845 x 10¯8 cm

5) Determine the atomic radius:

= 3.88845 x 10¯8 cm

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5) Determine the atomic radius:
r = d ÷ 2(√2)
r = 1.3748 x 10¯8 cm

Try to convert the cm value to picometers, the


most common measurement used in reporting
atomic radii.

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SAMPLE PROBLEM 02
The edge length of the unit cell of Ta, is 330.6 pm;
the unit cell is body-centered cubic.
Tantalum has a density of 16.69 g/cm3
(a) calculate the mass of a tantalum atom.
(b) Calculate the atomic weight of tantalum in g/mol

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The edge length of the unit cell of Ta, is 330.6 pm;
the unit cell is body-centered cubic.
Tantalum has a density of 16.69 g/cm3
(a) calculate the mass of a tantalum atom.
(b) Calculate the atomic weight of tantalum in g/mol

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Solution:

1) Convert pm to cm:
330.6 pm x 1 cm/1010 pm
= 330.6 x 10¯10 cm = 3.306 x 10¯8 cm

2) Calculate the volume of the unit cell:


(3.306 x 10¯8 cm)3 = 3.6133 x 10¯23 cm3

3) Calculate mass of the 2 tantalum atoms in the body-


centered cubic unit cell:
16.69 g/cm3 times 3.6133 x 10¯23 cm3 = 6.0307 x 10¯22 g

4) The mass of one atom of Ta:


6.0307 x 10¯22 g / 2 = 3.015 x 10¯22 g

5) The atomic weight of Ta in g/mol:


3.015 x 10¯22 g times 6.022 x 1023 mol¯1 = 181.6 g/mol
EXERCISE:
1. Molybdenum has a BCC crystal structure, an atomic radius of
0.1363 nm, and an atomic weight of 95.94 g/mol. Compute and
compare its theoretical density with the experimental value of
10.22 g/cm3.
2. Some hypothetical metal has the simple cubic
crystal structure shown. If its atomic weight is
74.5 g/mol and the atomic radius is 0.145 nm,
compute its density.

3. Titanium has an HCP crystal structure and a density of 4.51


g/cm3.
(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.