Askeland Science and Engineering 7e ISM Chapter 03

Chapter 3: Atomic and Ionic Arrangements
3-1 What is a crystalline material?
Solution:
A uniform substance made up of a three dimensional, grid-like repeating pattern.
3-2 What is a single crystal?
Solution:
A crystalline material that is composed of only one crystal.
3-3 State two applications in which single crystals are used.
Solution:
Silicon integrated circuit (computer) chips and lithium niobate optoelectric devices.
3-4 What is a polycrystalline material?
Solution:
A crystalline material which is composed of many smaller crystals or grains, randomly

oriented.
3-5 What is a liquid crystal material?
Solution:
A material that behaves as a liquid in one state, but forms small crystalline regions when
an external stimulus is applied.
3-6 What is an amorphous material?
Solution:
A material that displays only short range order. For solids, amorphous is antonymic to
crystalline.
3-7 Why do some materials assume an amorphous structure?
Solution:
The kinetics of the manufacturing process do not allow a regular or crystalline pattern to
form.
25
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3-8 Explain how it is possible for a substance to exhibit short-range, but not long-range
order.
Solution:
A substance with only short-range order is similar to a scattered ream of paper or deck
of cards. Each piece of paper represents a short-range organization of wood fiber, but
the pieces have no order with respect to each other. If they were collected into a stack,
they would have both short- and long-range order.
3-9 Can an alloy exist in both crystalline and amorphous forms?
Solution:
Not at the same time. Forming amorphous alloys is frequently very difficult and requires
extraordinary cooling rates.
3-10 Approximately how many grains are shown in Figure 3-2(b)?
Solution:
By rough count, about 50. Count the areas separated by the darker lines, which are the
grain boundaries.
3-11 Define the terms lattice, unit cell, basis, and crystal structure.
Solution:
A lattice is a collection of points arranged in a spatial pattern so each point has a

relation its surrounding points that is valid for all other points as well. A unit cell is the
smallest part of a lattice that shows the repeating pattern of the lattice. The basis is
composed of atoms with a certain relationship spatial relationship. The crystal structure
is the combination of the lattice and basis and shows how the atoms of a crystal are
arranged with respect to each other throughout the entire thing.
26
3-12 List the seven different crystal systems and the types of Bravais lattices that are
associated with their groups.
Solution:
They are cubic (simple, face-centered, and body-centered), tetragonal (simple and body-
centered), orthorhombic (simple, body-centered, base-centered, and face-centered),
rhombohedral/trigonal, hexagonal, monoclinic (simple and base-centered), and finally
triclinic. The order of this list is random.
3-13 Explain why there is no face-centered tetragonal Bravais lattice.
Solution:
The facial lattice points would not have identical surroundings, which is necessary for a
unit cell.
3-14 Calculate the atomic radius in cm for the following: (a) BCC metal with a0 = 0.3294 nm;
and (b) FCC metal with a0 = 4.0862 Å.
Solution:
For BCC metals:
√3
=
4
√3
= 0.3294 nm = 0.1426 nm
4
= 1.426 × 10 cm
For FCC metals:
√2
=
4
√2
= 4.0862 Å = 1.4447 Å
4
= 1.4447 × 10 cm
3-15 Calculate the lattice parameter of each of the following elements using their atomic
radii: (a) iron, (b) aluminum, (c) copper, and (d) magnesium.
Solution:
Iron is BCC and the a0 to r relationship is
27
4 4
= = 1.24
√3 √3
= 2.86 Å
Aluminum is FCC and the a0 to r relationship is

4 4
= = 1.43
√2 √2
= 4.04 Å
Copper is FCC and the a0 to r relationship is

4 4
= = 1.27
√2 √2
= 3.59 Å
Magnesium is HCP and the a0 to r relationship is
= 2

= 1.633

= 21.6
= 3.2 Å
= 1.6333.2
= 5.2 Å
3-16 Determine the crystal structure for the following: (a) a metal with a0 = 4.9489 Å, r = 1.75
Å and one atom per lattice point; and (b) a metal with a0 = 0.42906 nm, r = 0.1858 nm
and one atom per lattice point.
Solution:
We want to determine if “x” in the calculations below equals 2 (for FCC) or 3 (for BCC).
We know it must be one of these because we are only given a0.
4
=
√
For (a):
4
4.9489 Å = 1.75 Å
√
Solving:
28
=2
So the crystal is face-centered cubic (FCC)
For (b):
4
0.42906 nm = 0.1858 nm
√
Solving:
=3
So the crystal is body-centered cubic (BCC).
3-17 The density of potassium, which has the BCC structure, is 0.855 g/cm3. The atomic
weight of potassium is 39.09 g/mol. Calculate (a) the lattice parameter; and (b) the
atomic radius of potassium.
Solution:
Using Equation 3-5:

number of atoms/cellatomic mass
Density % =
volume of unit cell/0
atom g
g 32 4 339.09 4
0.855 2 = cell mol
cm atom
2 36.022 × 1052 4
mol
2 = 1.5189 × 1055 cm2
= 5.3349 × 10 cm
For the second part, (b), we use the relationship between the atomic radius and
the lattice parameter:
√3
=
4
√3
= 5.3349 × 10 cm
4
= 2.3101 × 10 cm
3-18 The density of thorium, which has the FCC structure, is 11.72 g/cm3. The atomic weight
of thorium is 232 g/mol. Calculate (a) the lattice parameter; and (b) the atomic radius of
thorium.
Solution:
Using Equation 3-5:
29
Density % =
atom g
g 32 4 3232 4
11.72 2 = cell mol
cm atom
2 36.022 × 1052 4
mol
2 = 1.315297 × 1055 cm2
= 5.0856 × 10 cm
For the second part, (b), we use the relationship between the atomic radius and
the lattice parameter:
√2
=
4
√2
= 5.0856 × 10 cm
4
= 1.7980 × 10 cm
3-19 A metal having a cubic structure has a density of 2.6 g/cm3, an atomic weight of 87.62
g/mol, and a lattice parameter of 6.0849 Å. One atom is associated with each lattice
point. Determine the crystal structure of the metal.
Solution:
Using Equation 3-5:

Density % =
g
g 387.26 4
2.6 2 = mol
cm atom
6.0849 × 10 cm2 36.022 × 1052 4
mol
atom
= 4
cell
The crystal must be face-centered cubic (FCC).
3-20 A metal having a cubic structure has a density of 1.892 g/cm3, an atomic weight of
132.91 g/mol, and a lattice parameter of 6.13 Å. One atom is associated with each
lattice point. Determine the crystal structure of the metal.
Solution:
Using Equation 3-5:
30
Density % =
g
g 3132.91 4
1.892 2 = mol
cm atom
6.13 × 10 cm2 36.022 × 1052 4
mol
atom
= 2
cell
The crystal must be body-centered cubic (BCC).
3-21 Indium has a tetragonal structure with a0 = 0.32517 nm and c0 = 0.49459 nm. The
density is 7.286 g/cm3, and the atomic weight is 114.82 g/mol. Does indium have the
simple tetragonal or body-centered tetragonal structure?
Solution:
Using Equation 3-5:

Density % =
g
g 3114.82 4
7.286 2 = mol
cm atom
3.2517 × 10 cm5 4.9459 × 10 cm 36.022 × 1052 4
mol
atom
= 2
cell
Therefore, the crystal is body-centered tetragonal (BCT).
3-22 Bismuth has a hexagonal structure, with a0 = 0.4546 nm and c0 = 1.186 nm. The density
is 9.808 g/cm3, and the atomic weight is 208.98 g/mol. Determine (a) the volume of the
unit cell; and (b) the number of atoms in each unit cell.
Solution:
The volume, (a), of the unit cell is:
6 = 5 cos 30°
6 = 0.4546 nm5 1.186 nmcos 30°
6 = 2.1226 × 1055 cm2
Reprising Equation 3-5 for part (b):

number of atoms⁄cellatomic mass
Density % =
31
g
g 3208.98 4
9.808 2 = mol
cm atom
2.1226 × 1055 cm2 36.022 × 1052 4
mol
atom
= 6
cell
3-23 Gallium has an orthorhombic structure, with a0 = 0.45258 nm, b0 = 0.45186 nm, and c0 =
0.76570 nm. The atomic radius is 0.1218 nm. The density is 5.904 g/cm3, and the atomic
weight is 69.72 g/mol. Determine (a) the number of atoms in each unit cell; and (b) the
packing factor in the unit cell.
Solution:
The volume of the unit cell is:
6 = 9
6 = 0.45258 nm0.45186 nm0.76570 nm = 0.1556 nm2
6 = 1.566 × 1055 cm2

Using Equation 3-5 for part (a):
Density % =
g
g 369.72 4
5.904 2 = mol
cm atom
1.566 × 1055 cm2 36.022 × 1052 4
mol
atom
= 8
cell
The packing factor (PF) is calculated using Equation 3-4:

number of atoms⁄cellvolume of each atom
Packing factor =
volume of unit cell
atom
38 4 4=/30.1218 nm2
Packing factor = cell
0.1566 nm2
Packing factor = 0.387
3-24 Beryllium has a hexagonal crystal structure, with a0 = 0.22858 nm and c0 = 0.35842 nm.
The atomic radius is 0.1143 nm, the density is 1.848 g/cm3, and the atomic weight is
9.01 g/mol. Determine (a) the number of atoms in each unit cell; and (b) the packing
factor in the unit cell.
32
Solution:
The volume of the unit cell is:
6 = 5 cos 30°
6 = 0.22858 nm5 0.35842 nmcos 30°
6 = 16.22 × 105> cm2

Density % =
g
g 39.01 4
1.848 2 = mol
cm atom
16.22 × 105> cm2 36.022 × 1052 4
mol
atom
= 2
cell
The packing factor (PF) is calculated using Equation 3-4:

Packing factor =
volume of unit cell
atom
32 4 4=/30.1143 nm2
0.01622 nm2
3-25 A typical paper clip weighs 0.59 g and consists of BCC iron. Calculate (a) the number of
unit cells; and (b) the number of iron atoms in the paper clip. (See Appendix A for
required data)
Solution:
The lattice parameter for BCC iron is 2.866 × 10-8 cm. Therefore
6?@AB CDEE = 2.866 × 10 cm2 = 2.354 × 1052 cm2

The density is 7.87 g/cm3. The number of unit cells (a) is:
0.59 g
/CDEE =
g cm2
37.87 4 F2.354 × 1052 G
cm 2 cell
/CDEE = 3.185 × 105H cell
There are 2 atoms/cell in BCC iron. The number of atoms (b) is
33
atom
/IBJK = 3.185 × 105H cell F2 G
cell
/IBJK = 6.37 × 105H atom
3-26 Aluminum foil used to package food is approximately 0.001 inch thick. Assume that all of
the unit cells of the aluminum are arranged so that a0 is perpendicular to the foil
surface. For a 4 in. × 4 in. square of the foil, determine (a) the total number of unit cells
in the foil; and (b) the thickness of the foil in number of unit cells. (See Appendix A.)
Solution:
The lattice parameter for aluminum is 4.04958 × 10-8 cm. Therefore
6?@AB CDEE = 4.04958 × 10 cm2 = 6.6409 × 1052 cm2

The volume of the foil is:
6LJAE = 4 in. 4 in. 0.001 in. = 0.016 in.2 = 0.262 cm2
The number of unit cells (a) is:
0.262 cm2
/CDEE =
cm2
6.6409 × 1052
cell
/CDEE = 3.945 × 105H cell
The thickness of the foil, again in unit cells (b):

cm
0.001 in. 32.54
/CDEE = in. 4
4.04958 × 10 cm
/CDEE = 6.27 × 10> cell
3-27 Sodium has the body-centered cubic crystal structure and a lattice parameter (axial
length) of 4.2906 × 10-8 cm. (a) Calculate the mass density (g/cm3) for sodium. (b)
Calculate the atomic radius of a sodium atom according to the hard sphere model of the
BCC crystal structure.
Solution:
First we convert the lattice parameter to atomic radius using Equation 3-2:
4
=
√3
4
= 4.2906 × 10 cm
√3
= 1.7321 × 10 cm
34
Density % =
atom g
32 4 322.99 4
Density % = cell mol
atom
1.7321 × 10 cm2 36.022 × 1052 4
mol
g
% = 14.69
cm2
This was already done:
= 1.7321 × 10 cm
3-28 Calculate the density for zinc (HCP) if the c/a ratio is 1.85 and r = 1.332 Å.
Solution:
= 21.332 Å = 2.664 Å
= 1.852.664 Å = 4.928 Å
6 = 5 cos 30°

M
%=
6
g
2 atom 365.39 4
N mol
atom O
6.022 × 1052
mol
%=
2.664 × 10 cm5 4.928 × 10 cmcos 30°
g
% = 7.169
cm2
3-29 Thoria or thorium dioxide can be described as an FCC lattice with a basis of Th (0, 0, 0)
and O (1/4, 1/4, 1/4) and O (1/4, 1/4, 3/4). Thorium and thorium dioxide are radioactive
materials. Thorium dioxide is commonly used in tungsten electrodes for arc welding.
Thoria improves the high temperature properties of the electrodes and promotes
emission of electrons from the electrode tip. (a) How many atoms of each type are there
in the conventional unit cell of thorium dioxide? (b) Is this consistent with the chemical
formula of thorium dioxide? Explain. (c) What is the coordination number (number of
nearest neighbors) for each Th atom? (d) What is the coordination number (number of
nearest neighbors) for each O atom? (e) What type of interstitial site do the oxygen
atoms occupy?
35
Solution:
The Th atom at the origin contributes one-eighth of an atom, but it recurs at

each corner. There are eight corners per unit cell, so
1 Th atom corner Th atom
F G × 8 =1
8 corner unit cell unit cell
The two oxygen atoms occur wholly within the unit cell and contribute two
atoms each. The total then is three atoms per unit cell.
Yes. For each unit cell there is one thorium atom and two oxygen atoms, for a
molecular formula of ThO2.
Each thorium atom has four oxygen atoms equally close to it, so its coordination
number is 4.
Each oxygen atom has one atom closer to the others: the thorium atom. It has a
coordination number of 1.
3-30 Zinc has the hexagonal close-packed crystal structure. The lattice parameters for zinc
are a = 0.26648 nm and c = 0.49470 nm, and the atomic radius is 0.1332 nm. Note that
zinc does not have the ideal atomic packing factor. (a) What is the number of atoms per
unit cell in the hexagonal close-packed structure? (b) Determine the atomic packing
factor of the Zn unit cell. (c) Is the c/a ratio for zinc greater or less than the ideal HCP c/a
ratio? Will slip be harder or easier in zinc compared to the ideal HCP structure? Explain
your answer fully.
Solution:
Examining Table 3-2, there are two atoms per unit cell of HCP crystal.
For this, we repair to Equation 3-4:

Packing factor =
volume of unit cell
First we find the volume of the unit cell:
6 = 5 cos 30°
6 = 0.26648 nm5 0.49470 nmcos 30°

atom
32 4 4=/30.1332 nm2
0.0304 nm2
The ideal c/a ratio for HCP is 1.663, the c/a ratio for zinc is:
0.49470 nm
3 4 = = 1.856
Q@ 0.26648 nm
36
So then:

3 4 >3 4
Q@ STU AVDIE
3-31 Rutile is the name given to a crystal structure commonly adopted by compounds of the
form AB2, where A represents a metal atom and B represents oxygen atoms. One form
of rutile has atoms of element A at the unit cell coordinates (0, 0, 0) and (1/2, 1/2, 1/2)
and atoms of element B at (1/4, 1/4, 0), (3/4, 3/4, 0), (3/4, 1/4, 1/2), and (1/4, 3/4, 1/2).
The unit cell parameters are a = b ≠ c and a = b = γ = 90°. Note that the lattice
parameter c is typically smaller than the lattice parameters a and b for the rutile
structure. (a) How many atoms of element A are there per unit cell? (b) How many
atoms of element B are there per unit cell? (c) Is your answer to part (b) consistent with
the stoichiometry of an AB2 compound? Explain. (d) Draw the unit cell for rutile. Use a
different symbol for each type of atom. Provide a legend indicating which symbol
represents which type of atom. (e) For the simple tetragonal lattice a = b ≠ c and α = β
= γ = 90°. There is one lattice point per unit cell located at the corners of the simple
tetragonal lattice. Describe the rutile structure as a simple tetragonal lattice and a basis.
Solution:
There are two atoms of element A per unit cell: one at the corners of the unit cell and
one at the body–centered position.
There are four atoms of element B per unit cell: two atoms on faces and two located in
the interior of the unit cell.
Yes, the answer to (b) is consistent with the stoichiometry of an AB2 compound. The
ratio of A:B atoms is 2:4 or 1:2.
The unit cell is shown below.
37
The rutile structure can be described as a simple tetragonal lattice with a basis of A at
(0, 0, 0) and (1/2, 1/2, 1/2) and B at (1/4, 1/4, 0), (3/4, 3/4, 0), (3/4, 1/4, 1/2), and (1/4,
3/4, 1/2).
3-32 Consider the CuAu crystal structure. It can be described as a simple cubic lattice with a
basis of Cu (0, 0, 0), Cu (1/2, 1/2, 0), Au (1/2, 0, 1/2), and Au (0, 1/2, 1/2). (a) How many
atoms of each type are there per unit cell? (b) Draw the unit cell for CuAu. Use a
different symbol for each type of atom. Provide a legend indicating which symbol
represents which type of atom. (c) Give an alternative lattice and basis representation
for CuAu for which one atom of the basis is Au (0, 0, 0). (d) A related crystal structure is
that of Cu3Au. This unit cell is similar to the face-centered cubic unit cell with Au at the
corners of the unit cell and Cu at all of the face-centered positions. Describe this
structure as a lattice and a basis. (e) The Cu3Au crystal structure is similar to the FCC
crystal structure, but it does not have the face-centered cubic lattice. Explain briefly why
this is the case.
Solution:
There is one lattice point per unit cell for the simple cubic lattice. There are two copper
atoms in the basis per lattice point and two gold atoms per lattice point such that there
are two copper atoms and two gold atoms per unit cell.
The unit cell is shown below.
An alternative representation is the simple cubic lattice with a basis of Au (0, 0, 0), Au
(1/2, 1/2, 0), Cu (0, 1/2, 1/2), and Cu (1/2, 0, 1/2).
38
By definition, each lattice point must have identical surroundings. Although the Cu and
Au atoms occupy the sites of an FCC lattice, each site does not have identical
surroundings and therefore cannot be a lattice point because these are atoms of
different types.
Cu3Au has a simple cubic lattice with a basis of Au (0, 0, 0), Cu (0, 1/2, 1/2), Cu (1/2, 0,
1/2), and Cu (1/2, 1/2, 0).
3-33 Nanowires are high aspect-ratio metal or semiconducting wires with diameters on the
order of 1 to 100 nanometers and typical lengths of 1 to 100 microns. Nanowires likely
will be used in the future to create high-density electronic circuits.
Nanowires can be fabricated from ZnO. ZnO has the wurtzite structure. The wurtzite
structure is a hexagonal lattice with four atoms per lattice point at Zn (0, 0, 0), Zn (2/3,
1/3, 1/2), O (0, 0, 3/8), and O (2/3, 1/3, 7/8). (a) How many atoms are there in the
conventional unit cell? (b) If the atoms were located instead at Zn (0, 0, 0), Zn (1/3, 2/3,
1/2), O (0, 0, 3/8), and O (1/3, 2/3, 7/8), would the structure be different? Please
explain. (c) For ZnO, the unit cell parameters are a = 3.24 Å and c = 5.19 Å. (Note: This is
not the ideal HCP c/a ratio.) A typical ZnO nanowire is 20 nm in diameter and 5 mm
long. Assume that the nanowires are cylindrical. Approximately how many atoms are
there in a single ZnO nanowire?
Solution:
On average, these are the contributions from each type of site:
Zn (0, 0, 0): 8 corner sites per cell × 1/8 atom per site = 1 atom
Zn (2/3, 1/3, 1/2): 1 site per cell × 1 atom per site = 1 atom
O (0, 0, 3/8): 4 edge sites per cell × 1/4 atom per site = 1 atom
O (2/3, 1/3, 7/8): 1 site per cell × 1 atom per site = 1 atom
Thus, there are 4 atoms per unit cell. Alternatively, there is one lattice point per
unit cell and four atoms per lattice point, again giving a total of 4 atoms per unit
cell.
No, the structure would not be different. The (1/3, 2/3, 1/2) and (2/3, 1/3, 1/2)
sites and (1/3, 2/3, 7/8) and (2/3, 1/3, 7/8) sites are equivalent.
The total volume of the nanowire, Vtotal, is given by
6BJBIE = =W 5 X
Where R is the radius and L the length of the nanowire.
5
20 × 10Z
6BJBIE = = Y m[ 5 × 10\ m
2
6BJBIE = 1.571 × 105H m2
39
The volume of a unit cell is
6CDEE = ]Î_D
Where Abase is the area of the base of the unit cell and c the height of
the unit cell.
The geometry of the unit cell is shown here:
6CDEE = ]Î_D
1 √3 5 √3
]Î_D = 2 Y × × [=
2 2 2
5 √3
6CDEE = Y [
2
`3.24 × 10H ma5 √3

6CDEE = Y [ 5.19 × 10H m
2
6CDEE = 4.718 × 105Z m2

6BJBIE atom
/IBJK_ = F G F4 G
6CDEE cell
/IBJK_ = 1.33 × 10 atom
3-34 Calculate the atomic packing fraction for the hexagonal close-packed crystal structure

for which = b2. Remember that the base of the unit cell is a parallelogram.
Solution:
This is an exercise in studying the geometry of the HCP unit cell. The base of the HCP
unit cell can be treated as two equilateral triangles each of side a as shown below. The B
atom in the HCP structure is located at the (2/3, 1/3, 1/2) location. The distance from
the coordinate (1, 0, 0) to (2/3, 1/3, 0), which is the centroid of the triangle in the base,
c √2
2
is .
40
The c/a ratio is found by applying the Pythagorean Theorem to the triangle shown
below. It is necessary to recognize that each B atom touches the three A atoms in the
layer below it at a distance a = 2R, where R is the radius of the atom.
5
√3 5
Y [ + 3 4 = 5
3 2
Solving for c/a:

5 5
+ = 5
3 4
85
5 =
3
8
= e ∎
3
3-35 Magnesium has the hexagonal close-packed crystal structure. The lattice parameters for
magnesium are a = 0.32087 nm and c = 0.5209 nm, and the atomic radius is 0.1604 nm.
Note that magnesium does not have the ideal atomic packing factor. (a) What is the
number of atoms per unit cell in the hexagonal close-packed structure? (b) Determine
the atomic packing factor of the Mg unit cell. (c) Is the c/a ratio for Mg greater or less
than the ideal HCP c/a ratio? Will slip be harder or easier in Mg compared to the ideal
HCP structure? Explain your answer fully.
Solution:
Examining Table 3-2, there are two atoms per unit cell of HCP crystal.
41
For this, we repair to Equation 3-4:
Packing factor =
volume of unit cell
First we find the volume of the unit cell:
6 = 5 cos 30°
6 = 0.32087 nm5 0.5209 nmcos 30° = 0.04645 nm2

atom
32 4 4=/30.1604 nm2
0.04645 nm2
The ideal c/a ratio for HCP is 1.663, the c/a ratio for magnesium is:
0.5209 nm
3 4 = = 1.623
gh 0.32087 nm
So then:

3 4 >3 4
gh STU AVDIE
Slip in Mg will be slightly harder to produce than in ideal HCP structures because
the basal close packed planes where slip generally occurs in HCP metals will be
marginally more closely packed.
3-36 What is the difference between an allotrope and a polymorph?
Solution:
Allotropy describes the property of having multiple crystals forms when pure elements
are described. Polymorphism is the same property, but occurring in compounds of
elements.
3-37 What are the different polymorphs of zirconia?
Solution:
Monoclinic, tetragonal, cubic and orthorhombic. These occur at different temperatures

and pressures.
3-38 A number of metals undergo an allotropic transformation from one crystal structure to
another at a specific temperature. There is generally a volume change that accompanies
the transformation. What is the practical significance of such data?
Solution:
42
The practical significance is that the metal will undergo a much larger volume change
than normally expected according to simple thermal expansion. If this is not accounted
for, large stresses can build up within the metal possibly causing the material to crack.
3-39 Above 882°C, titanium has a BCC crystal structure, with a = 0.332 nm. Below this
temperature, titanium has a HCP structure, with a = 0.29503 nm and c = 0.46831 nm.
Determine the percent volume change when BCC titanium transforms to HCP titanium.
Is this a contraction or expansion?
Solution:
We can find the volume of each unit cell. Two atoms are present in both BCC and HCP
titanium unit cells, so the volumes of the unit cells can be directly compared.
6iTT = 0.332 nm2 = 0.0366 nm2
6STU = 30.29503 nm5 0.46831 nm cos 30° = 0.1059 nm2

6STU 6iTT 0.1059nm2 0.0366 nm2
− − 2 nlMo
# lm nlMo # lm nlMo
∆6 = × 100% = 6 nlMo × 100%
6iTT 0.0366 nm2
# lm nlMo 2 nlMo
∆6 = −3.55%
The titanium contracts when it allotropically transforms from BCC structure to HCP
structure as temperatures drop below 882°C.
3-40 α-Mn has a cubic structure with a0 = 0.8931 nm and a density of 7.47 g/cm3. β-Mn has a
different cubic structure, with a0 = 0.6326 nm and a density of 7.26 g/cm3.The atomic
weight of manganese is 54.938 g/mol and the atomic radius is 0.112 nm. Determine the
percent volume change that would occur if α-Mn transforms to β-Mn.
Solution:
First we need to find the number of atoms in each unit cell so we can determine the
volume change based on equal numbers of atoms. From the density equation, we find
for the α-Mn:
g
g 354.938 4
7.47 2 = mol
cm atom
8.931 × 10 cm2 36.022 × 1052 4
mol
atom
= 58 ; 6sg@ = 8.931 × 10 cm2 = 7.12 × 1055 cm2
cell
For the β-Mn:
g
g 354.938 4
7.26 2 = mol
cm atom
6.326 × 10 cm2 36.022 × 1052 4
mol
43
atom
= 20 ; 6tg@ = 6.326 × 10 cm2 = 2.53 × 1055 cm2
cell
The volume of the β-Mn can be adjusted by a factor of 58/20, to account for the
different number of atoms per cell. The volume change is then:
58
3204 6tg@ − 6sg@ 2.92.53 nm2 − 7.12 nm2
∆6 = × 100% = × 100%
6sg@ 7.12 nm2
∆6 = +3.05%
During the time of crystal change, it grows greater.
3-41 Calculate the theoretical density of the three polymorphs of zirconia. The lattice
constants for the monoclinic form are a = 5.156, b = 5.191 and c = 5.304 Å, respectively.
The angle β for the monoclinic unit cell is 98.9°. The lattice constants for the tetragonal
unit cell are a = 5.094 and c = 5.304 Å, respectively. Cubic zirconia has a lattice constant
of 5.124 Å. Each unit cell contains for formula units of ZrO2.
Solution:
For all three, the theoretical density is given by Equation 3-5:

Density % =
The atomic mass of zirconia (ZrO2) is 123.22 g/mol.
For monoclinic zirconia, there is 1 atom per unit cell. The volume of the
monoclinic cell is given by:
6KJ@JCEA@AC ?@AB CDEE = 9 sin u

6KJ@JCEA@AC ?@AB CDEE = 0.5156 nm0.5191 nm0.5304 nm sin 98.9°
6KJ@JCEA@AC ?@AB CDEE = 0.1403 nm2

atom g
31
4 3123.22 4
%KJJ@CEA@AC Qvwx = cell mol
atom
0.1403 × 105H cm2 36.022 × 1052 4
mol
g
%KJJ@CEA@AC Qvwx = 1.458
cm2
For tetragonal, there is 1 atom per unit cell. The volume is:
6BDBvIhJ@IE ?@AB CDEE = 5

5
6BDBvIhJ@IE ?@AB CDEE = 5.094 Å 5.304 Å
6BDBvIhJ@IE ?@AB CDEE = 0.1376 nm2
44
atom g
31 4 3123.22 4
%BDBvIhJ@IE Qvwx = cell mol
atom
0.1376 × 105H cm2 36.022 × 1052 4
mol
g
%BDBvIhJ@IE Qvwx = 1.487
cm2
For cubic, there is 1 atom per unit cell. The volume is:
6C?ÂC ?@AB CDEE = 2

2
6C?ÂC ?@AB CDEE = 5.124 Å
6C?ÂC ?@AB CDEE = 0.1345 nm2

atom g
31
4 3123.22 4
%C?ÂC Qvwx = cell mol
atom
0.1345 × 105H cm2 36.022 × 1052 4
mol
g
%C?ÂC Qvwx = 1.521
cm2
3-42 From the information in this chapter, calculate the volume change that will occur when
the cubic form of zirconia transforms into a tetragonal form.
Solution:
From problem 3-41, we have the densities of the two forms:

g
%C?ÂC Qvwx = 1.521
cm2
g
%BDBvIhJ@IE Qvwx = 1.487 2
cm
By assuming a constant mass of 1 g, we can take the inverse of the densities and
take their differences:
cm2
%C?ÂC Qvw
H
= 0.657
x g
cm2
%BDBvIhJ@IE Qvw
H
= 0.672
x g
cm2
∆6 = 1 g∆%H = 1 g Y−0.015 [
g
∆6 = −0.015 cm2
3-43 Monoclinic zirconia cannot be used effectively for manufacturing oxygen sensors or
other devices. Explain.
45
Solution:
Monoclinic zirconia is not volume stable and may fail in use.
3-44 What is meant by the term stabilized zirconia?
Solution:
Dopants (deliberate impurities) are added to the crystal structure to make the cubic
crystal form preferred energetically, so it does not change.
3-45 State any two applications of stabilized zirconia ceramics.
Solution:
Thermal barrier coats for turbine blades and electrolytes for oxygen sensors.
3-46 Explain the significance of crystallographic directions using an example of an application.
Solution:
Metal defamation is easier in directions of crystal orientation.
3-47 Why are Fe-Si alloys used in magnetic applications “grain oriented”?
Solution:
The direction of the grains will facilitate or hinder the magnetization of the alloy.
3-49 Determine the Miller indicies of the directions for the following points: (a) from (1, 0, 2)
to (2, 4, 1); (b) from (2, 1, 3) to (5, 4, 2); and (c) from (3, 1, 3) to (9, 1, 5).
Solution:
[ 141 ], [ 331 ], [602]
3-50 Indicate the directions (a) [111], (b) [025], and (c) [414] within a unit cell.
Solution:
3-51 Determine the Miller indices for the directions in the cubic unit cell shown in Figure 3-
37.
46
Solution:
A: 0, 1, 0 - 0, 1, 1 = 0, 0, -1 = [ 001 ]
B: ½, 0, 0 - 0, 1, 0 = ½, -1, 0 = [ 120 ]
C: 0, 1, 1 - 1, 0, 0 = -1, 1, 1 = [ 111 ]
D: 1, 0, ½ = 0, ½, 1 = 1, -½, -½ = [ 211 ]
3-52 Determine the indices for the directions in the cubic unit cell shown in Figure 3-38.
Solution:
A: 0, 0, 1 - 1, 0, 0 = -1, 0, 1 = [ 101 ]
B: 1, 0, 1 - ½, 1, 0 = ½, -1, 1 = [ 122 ]
C: 1, 0, 0 - 0, ¾, 1 = 1, -¾, -1 = [ 434 ]
D: 0, 1, ½ = 0, 0, 0 = 0, 1, ½ = [021]
3-53 Indicate the planes (a) (100), (b) (134), and (c) (101) within a unit cell.
47
Solution:
3-54 Determine the indices for the planes in the cubic unit cell shown in Figure 3-39.
Solution:
A:
x = 1; 1/x = 1
y = -1; 1/y = -1
z = 1; 1/z = 1
Therefore, ( 111 )
B:
x = ∞; 1/x = 0
y = ⅓; 1/y = 3
z = ∞; 1/z = 0
Therefore, (030)
C:
x = 1 1/x = 1
y = ∞; 1/y = 0
48
z = -½; 1/z = -2
Therefore, ( 102 ) with origin at (0, 0, 1)
3-55 Determine the indices for the planes in the cubic unit cell shown in Figure 3-40.
Solution:
A:
x = -1; 1/x = -1 × 3 = -3
y = ½; 1/y = 2 × 3 = 6
4
z = ¾; 1/z = ×3=4
3
B:
x = 1; 1/x = 1 × 3 = 3
4
y = -¾; 1/y = - × 3 = -4
3
z = ∞; 1/z = 0 × 3 = 0
C:
x = 2; 1/x = ½ × 6 = 3
3
y= ; 1/y = ⅔ = 6 = 4
2
z = 1; 1/z = 1 × 6 = 6
Therefore, (346)
49
3-56 Determine the indices for the directions in the hexagonal lattice shown in Figure 3-41,
using both the three-digit and four-digit systems.
Solution:
A:
(1, -1, 0) – (0, 0, 0) = (1, -1, 0) = [ 110 ]
h = ⅓(2 + 1) = 1
k = ⅓ (-2 - 1) = -1
i = -⅓ (1 - 1) = 0
l=0
Therefore, [ 1100 ]
B:
(1, 1, 0) – (0, 0, 1) = (1, 1, -1) = [ 111 ]
h = ⅓(2 - 1) = ⅓
k = ⅓(2 - 1) = ⅓
i = -⅓(1 + 1) = -⅔
l = -1
Therefore, [ 1123 ]
C:
(0, 1, 1) – (0, 0, 0) = (0, 1, 1) = [011]
50
h = ⅓(0 - 1) = -⅓
k = ⅓(2 - 0) = ⅔
i = -⅓(0 + 1) = -⅓
l=1
Therefore, [ 1213 ]
3-57 Determine the indices for the directions in the hexagonal lattice shown in Figure 3-42,
using both the three-digit and four-digit systems.
Solution:
A:
(0, 1, 1) – (½, 1, 0) = (-½, 0, 1) = [ 102 ]
h = ⅓(-2 - 0) = -⅔
k = ⅓(0 + 1) = ⅓
i = -⅓(-1 + 0) = ⅓
l=2
Therefore, [ 2116 ]
B:
(1, 0, 0) – (1, 1, 1) = (0,-1, -1) = [ 011 ]
h = ⅓(0 + 1) = ⅓
k = ⅓(-2 + 0) = -⅔
i = -⅓(0 - 1) = ⅓
51
l = -1
[ 1213 ]
C:
(0, 0, 0) – (1, 0, 1) = (-1, 0, -1) = [ 101 ]
h = ⅓(-2 + 0) = -⅔
k = ⅓(0 + 1) = ⅓
i = -⅓(-1 + 0) = ⅓
l = -1
[ 2113 ]
3-58 Determine the indices for the planes in the hexagonal lattice shown in Figure 3-43.
Solution:
A:
a1 = 1; 1/a1 = 1
a2 = -1; 1/a2 = -1
a3 = ∞; 1/a3 = 0
c = 1; 1/c = 1
Therefore, ( 1101 ) with origin at a2 = 1.
B:
a1 = ∞; 1/a1 = 0
52
a2 = ∞; 1/a2 = 0
a3 = ∞ 1/a3 = 0
3
c = ⅔; 1/c =
2
Therefore, (0003)
C:
a1 = 1; 1/a1 = 1
a2 = -1; 1/a2 = -1
a3 = ∞; 1/a3 = 0
c = ∞; 1/c = 0
Therefore, ( 1100 )
3-59 Determine the indices for the planes in the hexagonal lattice shown in Figure 3-44.
Solution:
A:
a1 = 1; 1/a1 = 1
a2 = -1; 1/a2 = -1
a3 = ∞; 1/a3 = 0
c = ½; 1/c = 2
Therefore, ( 1102 )
53
B:
a1 = ∞; 1/a1 = 0
a2 = 1; 1/a2 = 1
a3 = -1; 1/a3 = -1
c = 1; 1/c = 1
Therefore, ( 0111 )
C:
a1 =-1; 1/a1 =-1
a2 = ½; 1/a2 = 2
a3 = -1; 1/a3 = -1
c = ∞; 1/c = 0
Therefore, ( 1210 )
3-60 Sketch the following planes and directions within a cubic unit cell. (a) [101] (b) [ 010 ] (c)
[ 122 ] (d) [301] (e) [ 201 ] (f) [ 213 ] (g) ( 011 ) (h) (102) (i) (002) (j) ( 130 ) (k) ( 212 ) (l) (
312 )
54
Solution:
3-61 Sketch the following planes and directions within a cubic unit cell. (a) [ 110 ] (b) [ 221 ]
(c) [410] (d) [ 012 ] (e) [ 321 ] (f) [ 111 ] (g) ( 111 ) (h) ( 011 ) (i) (030) (j) ( 121 ) (k) ( 113 )
(l) ( 041 )
55
Solution:
3-62 Sketch the following planes and directions within a hexagonal unit cell. (a) [ 0110 ] (b) [
1120 ] (c) [ 1011 ] (d) (0003) (e) ( 1010 ) (f) ( 0111 )
Solution:
56
3-63 Sketch the following planes and directions within a hexagonal unit cell. (a) [ 2110 ] (b) [
1121 ] (c) [ 1010 ] (d) ( 1210 ) (e) ( 1122 ) (f) ( 1230 )
Solution:
3-64 What are the indices of the six directions of the form <110> that lie in the ( 111 ) plane
of a cubic cell?
Solution:
[ 110 ] [101] [011] [ 110 ] [ 101 ] [ 011 ]
3-65 What are the indices of the four directions of the form <111> that lie in the ( 101 ) plane
of a cubic cell?
Solution:
[111] [ 111 ] [ 111 ] [ 111 ]
57
3-66 Determine the number of directions of the form <110> in a tetragonal unit cell and
compare to the number of directions of the form <110> in an orthorhombic unit cell.
Solution:
Tetragonal: [110], [ 110 ], [ 110 ], [ 110 ] = 4
Orthorhombic: [110], [ 110 ] = 2
Note that in cubic systems, there are 12 directions of the form <110>.
3-67 Determine the angle between the [110] direction and the (110) plane in a tetragonal
unit cell; then determine the angle between the [011] direction and the (011) plane in a
tetragonal cell. The lattice parameters are a0 = 4.0 Å and c0 = 5.0 Å. What is responsible
for the difference?
Solution:
[110] ⊥ (110)
58
tan(θ/2) = 2.5 / 2 = 1.25
θ/2 = 51.34°
θ = 102.68°
The lattice parameters in the x and y directions are the same; this allows the
angle between [110] and (110) to be 90°. But the lattice parameters in the y and
z directions are different!
3-68 Determine the Miller indices of the plane that passes through three points having the
following coordinates. (a) (0, 0, 1); (1, 0, 0); and (½, ½, 0) (b) (½, 0, 1); (½, 0 ,0); and (0,
1, 0) (c) (1 ,0, 0); (0, 1, ½) ; and (1, ½, ¼) (d) (1, 0, 0); (0, 0, ¼) ; and (½, 1, 0)
Solution:
The plane indices are (a) (111) (b) (210) (c) ( 012 ) (d) (218)
3-69 Calculate and compare the linear densities for the <100>, <110> and <111> directions in
a BCC unit cell. Which direction is the most close-packed (dense)?
Solution:
/IBJK_ 2 √3
%〈H〉 = = = = 0.866
Distance F 4 G 2
√3
/IBJK_ 2 √3
%〈HH〉 = = = = 0.612
Distance 4
√2 F G 2√2
√3
/IBJK_ 4
%〈HHH〉 = = 1.000
Distance 4
√3 F G
√3
So <111> is the most closely packed in a BCC unit cell.
3-70 Calculate and compare the linear densities for the <100>, <110> and <111> directions in
a FCC unit cell. Which direction is the most close-packed (dense)?
59
Solution:
/IBJK_ 2 √2
%〈H〉 = = = = 0.707
Distance F 4 G 2
√2
/IBJK_ 4
%〈HH〉 = = = 1.000
Distance 4
√2 F G
√2
/IBJK_ 2
%〈HHH〉 = = 0.408
Distance 4
√3 F G
√2
So <110> is the most closely packed in a FCC unit cell.
3-71 Calculate and compare the planar densities for the {100}, {110} and {111} planes in a
BCC unit cell. Which plane is the most close-packed (dense)?
Solution:
1
/IBJK_ A@ ~EI@D ]IBJK 4 344 =
5
%|H} = = = 0.59
Area 4 5
F G
√3
/IBJK_ A@ ~EI@D ]IBJK 2= 5
%|HH} = = = 0.83
Area 4 5
√2 F G
√3
1
/IBJK_ A@ ~EI@D ]IBJK 324 = 5
%|HHH} = = = 0.34
Area 1 4√2
5
32 4 Y [ sin 60°
√3
So {110} is the most dense in a BCC unit cell.
3-72 Calculate and compare the linear densities for the {100}, {110} and {111} planes in an
FCC unit cell. Which plane is the most densely packed?
Solution:

%|H} = = = 0.785
Area 4 5
F G
√2
%|HH} = = = 0.555
Area 4 5
√2 F G
√3
%|HHH} = = = 0.907
Area 1 4√2
5
32 4 Y [ sin 60°
√2
60
So {111} is the most dense in a FCC unit cell.
3-73 Determine the repeat distance, linear density, and packing fraction for FCC nickel, which
has a lattice parameter of 0.35167 nm, in the [100], [110], and [111] directions. Which
of these directions is close packed?
Solution:
√20.35167 nm
= = 0.1243 nm
4
For [100]:
Repeat distance = a0 = 0.35167 nm
Linear density = 1/a0 = 2.84 nm-1
Linear packing fraction = (2)(0.1243 nm)(2.84 nm-1) = 0.707
For [110]:
Repeat distance = 20.5a0/2 = 0.2487 nm
Linear density = (2/20.5)a0 = 4.02 nm-1
For [111]:
Repeat distance = 30.5a0 = 0.6091 nm
Linear density = 1/(30.5a0) = 1.642 nm-1
Only the [110] is close packed; it has a linear packing fraction of 1.
61
3-74 Determine the repeat distance, linear density, and packing fraction for BCC lithium,
which has a lattice parameter of 0.35089 nm, in the [100], [110], and [111] directions.
Which of these directions is close packed?
Solution:
√30.35089 nm
= = 0.1519 nm
4
For [100]:
Repeat distance = a0 = 0.35089 nm
Linear packing fraction = (2)(0.1519)(2.85) = 0.866
For [110]:
Repeat distance = 20.5a0 = 0.496 nm
Linear density = 1/(20.5a0) = 2.015 nm-1
For [111]:
Repeat distance 30.5a0/2 = 0.3039 nm
Linear density = 2/(30.5a0) ? 3.291 nm-1
Linear packing fraction = (2)(0.1519 nm)(3.291 nm-1) = 1
62
The [111] direction is close packed; the linear packing factor is 1.
3-75 Determine the repeat distance, linear density, and packing fraction for HCP magnesium
in the [ 2110 ] direction and the [ 1120 ] direction. The lattice parameters for HCP
magnesium are given in Appendix A.
Solution:
a0 = 3.2087 Å; r = 1.604 Å
For [ 2110 ]:
Repeat distance = a0 = 3.2087 Å
Linear packing fraction = (2)(1.604)(0.3116) = 1
(Same for [ 1120 ])
3-76 Determine the planar density and packing fraction for FCC nickel in the (100), (110), and
(111) planes. Which, if any, of these planes is close packed?
Solution:
a0 = 3.5167 Å
For (100):
2
Planar density = = 0.1617 × 10H\ cm5
3.5167 × 10 cm5
2= 5
Packing fraction = = 0.785
4 5
F G
√2
63
For (110):
2
√23.5167 × 10 cm5
2= 5
4 5
√2 F G
√2
For (111):
From the sketch, we can determine that the area of the (111) plane is:
√2 √3
Y [Y [ = 0.8665
2 2
There are (3)(½) + (3)(⅙) = 2 atoms in this area.

2
0.8663.5167 × 10 cm5
5
√2
2= Y 4 [
0.8665
64
The (111) is close packed.
3-77 Determine the planar density and packing fraction for BCC lithium in the (100), (110),
and (111) planes. Which, if any, of these planes is close packed?
Solution:
a0 = 3.5089 Å
For (100):
1
3.5089 × 10 cm5
5
√3
= Y 4 [
5
For (110):
2
√23.5089 × 10 cm5
5
√3
2= Y 4 [
√25
65
For (111):
There are only (3)(⅙) = ½ points in the plane, which has an area of
0.866a02 .
1
Planar density = 2 = 0.0469 × 10H\ cm5
0.8663.5089 × 10 cm5
5
= √3
2 Y 4 [
0.8665
There is no close-packed plane in BCC structures.
3-78 Suppose that FCC rhodium is produced as a 1-mm thick sheet, with the (111) plane
parallel to the surface of the sheet. How many (111) interplanar spacings d111 thick is the
sheet? See Appendix A for necessary data.
Solution:
3.796 Å
HHH = = = 2.1916 Å
√15 + 15 + 15 √3
0.1 mm
thickness = = 4.563 × 10\ × HHH
2.1916 × 10 cm
3-79 In an FCC unit cell, how many d111 are present between the (0,0,0) point and the (1,1,1)
point?
66
Solution:
The distance between the 0,0,0 and 1,1,1 points is √3 . The interplanar spacing is

HHH = =
√15 + 15 + 15 √3
Therefore the number of interplanar spacings is
√3
/ = = 3

F G
√3
3-80 What are the stacking sequences in the FCC and HCP structures?
Solution:
For FCC, ABCABCABC…
For HCP, ABABAB…
3-81 Determine the minimum radius of an atom that will just fit into (a) the tetrahedral
interstitial site in FCC nickel; and (b) the octahedral interstitial site in BCC lithium.
Solution:
For the tetrahedral site in FCC nickel (a0 = 3.5167 Å):
√2
A = 3.5167 Å = 1.2433 Å
4

F G = 0.225
A BDBvIDVvIE _ABD
= 1.2433 Å0.225
= 0.2798 Å
For the octahedral site in BCC lithium (a0 = 3.5089 Å):
67
√3
A = 3.5089 Å = 1.519 Å
4

F G = 0.414
A JCBIDVvIE _ABD
= 3.5089 Å0.414
= 0.6290 Å
3-82 What are the coordination numbers for octahedral and tetrahedral sites?
Solution:
Six and four, respectively.
3-83 The atomic packing fraction for the FCC crystal structure is 0.74. This is the densest
arrangement of atoms achievable in three dimensions when all atoms have the same
radius R. If atoms in the hard sphere model occupy 74% of the volume of the unit cell,
then the other 26% is empty space. Imagine that the empty spaces located at the center
of each edge and at the body–centered position of the FCC unit cell are filled with
smaller spheres of radius r such that r 5 0.414R. The smaller atoms fit perfectly in
between the atoms of radius R. (a) By counting in the usual way, how many atoms of
radius r are there per FCC unit cell? (b) What are the coordinates of these atoms of
radius r? Do not double count atoms. Provide the same number of coordinates as the
number of atoms of radius r per unit cell. (c) What is the atomic packing fraction for this
structure?
Solution:
1 atom
*12 edges +1 body–center = 4 atoms of radius r
4 edge
These atoms have the following coordinates:
(½ , 0, 0) (0, ½ , 0) (0, 0, ½ ) (½, ½, ½ )
By definition, the APF is
number of atoms per unit cell ∗ atomic volume

APF =
unit cell volume
68
There are four atoms per unit cell with radius R and four atoms per unit cell with radius
r. Since the smaller atoms fit perfectly in between the atoms of radius R, a 2 = 4R ,
where a is the lattice parameter for the FCC unit cell.
4 4 4 4 16 16
4 ∗ π R3 + 4 ∗ π r 3 4 ∗ π R3 + 4 ∗ π (0.414R)3 π + π (0.414)3
APF = 3 3 = 3 3 = 3 3 = 0.79
(4R / 2 )3 (4R / 2 )3 (4 / 2 )3
.
3-84 What is the radius of an atom that will just fit into the octahedral site in FCC copper
T? = 1.278 Å
without disturbing the crystal structure?

F G = 0.414
T? JCBIDVvIE _ABD
= 1.278 Å0.414
= 0.529 Å
3-85 Using the ionic radii given in Appendix B, determine the coordination number expected
for the following compounds: (a) Y2O3 (b) UO2 (c) BaO (d) Si3N4 (e) GeO2 (f) MnO (g) MgS
(h) KBr
Solution:
0.89 Å
= = 0.67; CN = 6
wx 1.32 Å
0.97 Å
= = 0.67; CN = 8
wx 1.32 Å
wx 1.32 Å
= = 0.99; CN = 8
iIx 1.34 Å
0.15 Å
= = 0.36; CN = 4
A 0.42 Å
D 0.53 Å
= = 0.40; CN = 4
wx 1.32 Å
g@x 0.80 Å
= = 0.61; CN = 6
wx 1.32 Å
ghx 0.66 Å
= = 0.36; CN = 6
x 1.84 Å
69
1.33 Å
= = 0.68; CN = 6
iv 1.96 Å
3-86 A particular unit cell is cubic with ions of type A located at the corners and face-centers
of the unit cell and ions of type B located at the midpoint of each edge of the cube and
at the body-centered position. The ions contribute to the unit cell in the usual way (1/8
ion contribution for each ion at the corners, etc.). (a) How many ions of each type are
there per unit cell? (b) Describe this structure as a lattice and a basis. Check to be sure
that the number of ions per unit cell given by your description of the structure as a
lattice and a basis is consistent with your answer to part (a). (c) What is the coordination
number of each ion? (d) What is the name commonly given to this crystal structure?
Solution:
For type A:
1 ion 1 ion
× 8 corner + × 6 face center = 4 ion
8 corner 2 face center
For type B:
1 ion
× 12 edge center + 1 body center = 4 ion
4 edge center
The FCC lattice and basis A (0, 0, 0) and one of the following four B bases: (½, 0, 0), (0, ½,
0), (0, 0, ½), (½, ½, ½).
There are four lattice points per unit cell and two ions in the basis per lattice point for a
total of eight ions per unit cell – which is consistent with part (a).
CN = 6 for both A and B.
Common name is sodium chloride.
3-87 Would you expect NiO to have the cesium chloride, sodium chloride, or zincblende
structure? Based on your answer, determine (a) the lattice parameter; (b) the density;
and (c) the packing factor.
Solution:
Ax 0.69 Å
= = 0.52; CN = 6
wx 1.32 Å
A coordination number of 8 is expected for the CsCl structure, and a coordination
number of 4 is expected for ZnS. But a coordination number of 6 is consistent with the
NaCl structure.
= 20.69 Å + 21.32 Å = 4.02 Å
70
ion g g
4 358.17
34 + 16 4
%= cell mol mol
atom
4.02 × 10 cm2 36.022 × 1052 4
mol
g
% = 7.64
cm2
4= ion 2 2
3
4 34 4 30.69 Å + 1.32 Å 4
PF = 3 cell
2
4.02 Å
PF = 0.678
3-88 Would you expect UO2 to have the sodium chloride, zincblende, or fluorite structure?
Based on your answer, determine (a) the lattice parameter; (b) the density; and (c) the
packing factor.
Solution:
0.97 Å
= = 0.735; CN = 8
wx 1.32 Å
The radius ratio predicts a coordination number of 8; however, there must be twice as
many oxygen ions as uranium ions in order to balance the charge. The fluorite structure
will satisfy these requirements, with U = FCC position (4) and O = tetrahedral position
(8).
√3 = 4 + 4wx = 40.97 Å + 1.32 Å = 9.16 Å → = 5.2885 Å

g g
4 + 8 316
4 3238.03 4 g
%= mol mol = 12.13
atom cm2
5.2885 × 10 cm2 36.022 × 1052 4
mol
4= 2 2
3 3 4 340.97 Å + 81.32 Å 4
PF = 2 = 0.624
5.2885 Å
3-89 Would you expect BeO to have the sodium chloride, zincblende, or fluorite structure?
Based on your answer, determine (a) the lattice parameter; (b) the density; and (c) the
packing factor.
Solution:
iDx 0.35 Å
= = 0.265; CN = 4
wx 1.32 Å
This coordination number signifies a zincblende structure.
√3 = 4iDx + 4wx = 40.35 Å + 1.32 Å = 6.68 Å → = 3.8567 Å
71
g g
4 39.01 + 16 4 g
%= mol mol = 2.897
atom cm2
3.8567 × 10 cm2 36.022 × 1052 4
mol
4= 2 2
3
4 4 30.35 Å + 81.32 Å 4
PF = 3 2 = 0.684
3.8567 Å
3-90 Would you expect CsBr to have the sodium chloride, zincblende, fluorite, or cesium
chloride structure? Based on your answer, determine (a) the lattice parameter; (b) the
density; and (c) the packing factor.
Solution:
T_ 1.67 Å
= = 0.852; CN = 8
iv 1.96 Å
This coordination number signifies a cesium chloride structure.
√3 = 2T_ + 2iv = 21.67 Å + 1.96 Å = 7.26 Å → = 4.1916 Å

g g
379.904 + 132.91 4 g
%= mol mol = 4.8 2
atom cm
4.1916 × 10 cm2 36.022 × 1052 4
mol
4= 2 2
3 3 4 31.96 Å + 1.67 Å 4
PF = 2 = 0.693
4.1916 Å
3-91 Sketch the ion arrangement on the (110) plane of ZnS (with the zincblende structure)
and compare this arrangement to that on the (110) plane of CaF2 (with the flourite
structure). Compare the planar packing fraction on the (110) planes for these two
materials.
Solution:
ZnS:
√3 = 4Q@x + 4x = 40.074 nm + 0.184 nm → = 0.596 nm
2=Q@
5
+ 2=5 2=0.074 nm5 + 2=0.184 nm5
PPF = = = 0.492
√2 √20.596 nm5
72
CaF2:
√3 = 4TIx + 4 = 40.099 nm + 0.133 nm → = 0.536 nm
2=TI
5
+ 4=5 2=0.099 nm5 + 2=0.133 nm5
PPF = = = 0699
√2 √20.536 nm5
3-92 MgO, which has the sodium chloride structure, has a lattice parameter of 0.396 nm.
Determine the planar density and the planar packing fraction for the (111) and (222)
planes of MgO. What ions are present on each plane?
Solution:
As described in the answer to Problem 3-72, the area of the (111) plane is
0.866a02.
= 2ghx + 2wx = 20.66 Å + 1.32 Å = 3.96 Å
2 Mg
HHH = = 0.1473 × 10H\ cm5
0.8663.96 × 10 cm5
5
2=0.66 Å
PPFHHH = 5 = 0.202
0.8663.96 Å
555 = 0.1473 × 10H\ cm5
73
5
2=1.32 Å
PPFHHH = 5 = 0.806
0.8663.96 Å
3-96 A diffracted x-ray beam is observed from the (220) planes of iron at a 2θ angle of 99.1°
when x-rays of 0.15418 nm wavelength are used. Calculate the lattice parameter of the
iron.
Solution:

sin =
255
99.1° 0.15418 nm√25 + 25 + 05

sin =
2 2
0.15418 nm√8
=
2 sin 49.55°
= 0.2865 nm
3-97 A diffracted x-ray beam is observed from the (311) planes of aluminum at a 2θ angle of
78.3° when x-rays of 0.15418 nm wavelength are used. Calculate the lattice parameter
of the aluminum.
Solution:

sin =
22HH
0.15418 nm√35 + 15 + 15
=
78.3°
2 sin 2
= 0.40497 nm
74
3-98 Figure 3-45 shows the results of an x-ray diffraction experiment in the form of the
intensity of the diffracted peak versus the 2θ diffraction angle. If x-rays with a
wavelength of 0.15418 nm are used, determine (a) the crystal structure of the metal; (b)
the indices of the planes that produce each of the peaks; and (c) the lattice parameter of
the metal.
Solution:
The 2θ values can be estimated from the figure:
2θ sin2 θ sin2 θ/0.0077 Planar indicies d = λ/(2 sin θ) a0 = (h2 + k2 +l2)0.5

1 17.5 0.023 3 (111) 0.5068 0.8777
2 20.5 0.032 4 (200) 0.4332 0.8665
3 28.5 0.061 8 (220) 0.3132 0.8858
4 33.5 0.083 11 (311) 0.2675 0.8872
5 35.5 0.093 12 (222) 0.2529 0.8760
6 41.5 0.123 16 (400) 0.2201 0.8805
7 45.5 0.146 19 (331) 0.2014 0.8781
8 46.5 0.156 20 (420) 0.1953 0.8734
The sin2 θ values must be divided by 0.077 (one third the first sin2 θ value) in order to
produce a possible sequence of numbers).
The 3, 4, 8, 11, … sequence means that the material is FCC
The average a0 = 0.8781 nm.
3-99 Figure 3–46 shows the results of an x-ray diffraction experiment in the form of the
intensity of the diffracted peak versus the 2θ diffraction angle. If x-rays with a
wavelength of 0.07107 nm are used, determine (a) the crystal structure of the metal; (b)
the indices of the planes that produce each of the peaks; and (c) the lattice parameter of
the metal.
75
Solution:
The 2θ values can be estimated from the figure:
2θ sin2 θ sin2 θ/0.0077 Planar indicies d = λ/(2 sin θ) a0 = (h2 + k2 +l2)0.5

1 25.5 0.049 1 (110) 0.1624 0.2297
2 36.5 0.095 2 (200) 0.116 0.2320
3 44.5 0.143 3 (211) 0.0947 0.2319
4 51.5 0.189 4 (220) 0.0825 0.2334
5 58.5 0.235 5 (310) 0.0739 0.2338
6 64.5 0.285 6 (222) 0.0672 0.2327
7 70.5 0.329 7 (321) 0.0625 0.2339
8 75.5 0.375 8 (400) 0.0586 0.2342
The sequence 1, 2, 3, 4, 5, 6, 7, 8 (which includes the “7”) means that the material is
BCC.
The average a0 = 0.2327 nm.
3-100 A sample of zirconia contains cubic and monoclinic polymorphs. What will be a good
analytical technique to detect the presence of these two different polymorphs?
Solution:
Transmission electron microscopy would work for this, if the budget and other
considerations allow for it.
76

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Chapter 3: Atomic and Ionic Arrangements

3-1 What is a crystalline material?

A uniform substance made up of a three dimensional, grid-like repeating pattern.

3-2 What is a single crystal?

A crystalline material that is composed of only one crystal.

3-3 State two applications in which single crystals are used.

3-4 What is a polycrystalline material?

A crystalline material which is composed of many smaller crystals or grains, randomly

3-5 What is a liquid crystal material?

3-6 What is an amorphous material?

3-7 Why do some materials assume an amorphous structure?

3-9 Can an alloy exist in both crystalline and amorphous forms?

3-10 Approximately how many grains are shown in Figure 3-2(b)?

A lattice is a collection of points arranged in a spatial pattern so each point has a

3-13 Explain why there is no face-centered tetragonal Bravais lattice.

For BCC metals:

For FCC metals:

Iron is BCC and the a0 to r relationship is

Aluminum is FCC and the a0 to r relationship is

Copper is FCC and the a0 to r relationship is

Magnesium is HCP and the a0 to r relationship is

Using Equation 3-5:

Using Equation 3-5:

Using Equation 3-5:

Using Equation 3-5:

Using Equation 3-5:

The volume, (a), of the unit cell is:

6 = 5  cos 30°

6 = 0.4546 nm5 1.186 nmcos 30°

6 = 2.1226 × 1055 cm2

Reprising Equation 3-5 for part (b):

The volume of the unit cell is:

6 = 0.45258 nm0.45186 nm0.76570 nm = 0.1556 nm2

6 = 1.566 × 1055 cm2

The packing factor (PF) is calculated using Equation 3-4:

Packing factor = 0.387

The volume of the unit cell is:

6 = 5  cos 30°

6 = 0.22858 nm5 0.35842 nmcos 30°

6 = 16.22 × 105> cm2

The packing factor (PF) is calculated using Equation 3-4:

Packing factor = 0.77

6?@AB CDEE = 2.866 × 10 cm2 = 2.354 × 1052 cm2

/CDEE = 3.185 × 105H cell

There are 2 atoms/cell in BCC iron. The number of atoms (b) is

/IBJK = 6.37 × 105H atom

The lattice parameter for aluminum is 4.04958 × 10-8 cm. Therefore

6?@AB CDEE = 4.04958 × 10 cm2 = 6.6409 × 1052 cm2

/CDEE = 3.945 × 105H cell

The thickness of the foil, again in unit cells (b):

/CDEE = 6.27 × 10> cell

This was already done:

6 = 5  cos 30°

The Th atom at the origin contributes one-eighth of an atom, but it recurs at

For this, we repair to Equation 3-4:

6 = 5  cos 30°

6 = 0.26648 nm5 0.49470 nmcos 30°

Packing factor = 0.65

The unit cell is shown below.

6 = 5 cos 30°

6 = 0.4546 nm5 1.186 nmcos 30°

6 = 2.1226 × 1055 cm2

6 = 0.45258 nm0.45186 nm0.76570 nm = 0.1556 nm2

6 = 1.566 × 1055 cm2

6 = 5 cos 30°

6 = 0.22858 nm5 0.35842 nmcos 30°

6 = 16.22 × 105> cm2

6?@AB CDEE = 2.866 × 10 cm2 = 2.354 × 1052 cm2

6?@AB CDEE = 4.04958 × 10 cm2 = 6.6409 × 1052 cm2

6 = 5 cos 30°

6 = 5 cos 30°

6 = 0.26648 nm5 0.49470 nmcos 30°

6BJBIE = 1.571 × 105H m2

`3.24 × 10H ma5 √3

6CDEE = 4.718 × 105Z m2

/IBJK_ = 1.33 × 10 atom

6 = 5 cos 30°

6 = 0.32087 nm5 0.5209 nmcos 30° = 0.04645 nm2

6iTT = 0.332 nm2 = 0.0366 nm2

6STU = 30.29503 nm5 0.46831 nm cos 30° = 0.1059 nm2

6KJ@JCEA@AC ?@AB CDEE = 9 sin u

6BDBvIhJ@IE ?@AB CDEE = 5

6C?^AC ?@AB CDEE = 2

/IBJK_ A@ ~EI@D ]IBJK 2= 5