E45: Properties of Materials

Homework 2

Fall 2016
Instructor: Lane W. Martin

Answer the following questions and provide as many details and as much work as possible to assure partial
credit. Recall that homeworks may be completed in groups of two students or you may choose to work
independently. You must indicate your homework partner (if any); see the Syllabus for full details.
Homeworks must be submitted in .pdf format and submitted online via bCourses. Graphs should be
completed in a graphing software program.

1. (18 pts.) Draw an HCP crystal structure. Determine the lattice parameters a and c, number
of atoms/unit cell, coordination number, and atomic packing factor of an HCP crystal. Give
lattice parameters in units of atomic radius, R.

The unit cell of the HCP structure is formed by one third of the hexagonal prism as shown by
ABCDEFGH.
Calculation of lattice parameters: The 6 atoms (the close packed planes) at the top and
bottom of the structure form a regular hexagon. Therefore, a = 2R
Further, the atoms A, B, D, and J touch each other, with J located at a height of c/2 from the
base. Now the triangle, BJX is a right angled triangle with sides: xJ = c/2, xB = 3a/3, and BJ
= 2R = a. Using the Pythagorean Theorem, we get:
a2 = (3a/4)2 + (c/2)2 c = 4(2/3) R
c = 3.266R
Number of atoms per unit cell: The unit cell has 8 corner atoms (each shared by 8 unit cells)
and one center atom 8 (1/8) + 1 = 2 atoms per unit cell

E45: Properties of Materials

Homework 2

Fall 2016
Instructor: Lane W. Martin

Coordination Number: Each atoms has 12 nearest neighbors from the figure. Therefore the
coordination number for a HCP crystal is 12.
Atomic Packing Factor: The volume of the unit cell is equal to the volume of ABCDEFGH =
Area (base ABCD) x height
Area of Base the unit cell is made up of 2 equivalent equilateral triangles
Triangle side length = a = 2R
Area = 2 (a2 3 / 4)
Height of cell = c = 2 (2/3) a = 1.633a
Volume of unit cell = 2 (a2 3/4) * 2 (2/3) a = 2 a3 = 1.414 a3
The volume of atoms in the unit cell = (# of atoms per unit cell)(volume of one atom)
2 (4/3 a3/8) = a3 / 3 = 1.047a3
Therefore the atomic packing factor = volume of atoms in unit cell / volume of the unit cell =
(1.047 a3) / (1.414 a3) = 0.74
2. (12 pts.) Ti changes from a low-temperature hcp structure with a c/a lattice parameter ratio of
1.590 to a high-temperature bcc structure at ~882C. The atomic radii at this temperature in
these two structures are 140 pm and 145 pm, respectively.
a. (6 pts.) For both the hcp and bcc structures calculate the maximum linear density in units
of per angstrom.
BCC:
The close packed direction in a bcc
structure is the [111].
Linear density = number of atoms / length
LD = 2 atoms / 3a = 2 atoms / 4R
LD = 2/(3a) = 2/[3*(4R/3)] = 2/(4R) =
0.3448 -1
HCP: The close packed direction in the hcp structure is
along the a lattice parameter direction in the basal plane.
Linear density = number of atoms / length
LD = 1 atoms / a = 1 atoms / 2R
(Use the information from problem 2 if needed)
LD = 2/a = 2/(2R) = 0.3571 -1
2

E45: Properties of Materials

Homework 2

Fall 2016
Instructor: Lane W. Martin

b. (6 pts.) What is the % volume change as the structure changes?

BCC:

a ( 2a ) (4 R )
2

Vunit _ cell a (
3

4R

4R
a
3

)
3

64 R 3

37.55 3

3 3

HCP: = 2 _ = 1.4143 = 1.414(2)2 = 31.04 3

There is a volume change of 6.51 3 or a 21% increase in volume upon the change from
hcp to bcc.

3. (20 pts.) Draw each question (a-d) on a separate set of axes. Be sure to label all axes,
directions, planes, etc. appropriately.
a. (5 pts.) Draw the following crystallographic directions in a cubic unit cell:
[112], [010], [100].

b. (5 pts.) Draw all directions in the family <110> in a cubic crystal on a single set of axes.

The family of directions <110> includes all

directions that have the indices [110] with any
distribution of positive and negative signs.
These are the directions that parallel face
diagonals of the unit cell. There are 12 of
them. If they are drawn from the origin they
point along the face diagonals of the eight unit
cells that are contiguous to the origin.

E45: Properties of Materials

Homework 2

Fall 2016
Instructor: Lane W. Martin

c. (5 pts.) Draw the following planes in a cubic unit cell: (110), (112), (010).
The intercepts for each plane are:
(110): x = 1, y =1, z =
(112): x = 1, y = 1, z = 1/2
(010): x = , y = 1, z =

d. (5 pts.) Draw all the planes in the family {111} in a cubic crystal.

4. (18 pts.)
a. (6 pts.) Draw a face-centered cubic unit cell. Find the positions of the atoms, and the
positions of the octahedral and tetrahedral voids within the structure. How many lattice
sites, octahedral, and tetrahedral voids are contained in a cell?
The FCC structure is shown to the left. The atoms in the
unit cell are located at the following positions:
Corner atoms: (0,0,0), (0,0,1), (0,1,0), (1,0,0), (1,1,0),
(1,0,1), (0,1,1), and (1,1,1)
Face center atoms: (0,1/2,1/2), (1/2,0,1/2), (1/2,1/2,0),
(1,1/2,1/2), (1/2,1,1/2) and (1/2,1/2,1).

E45: Properties of Materials

Homework 2

Fall 2016
Instructor: Lane W. Martin

The nature and distribution of the octahedral voids in FCC are shown in the notes. The
octahedral voids are located at the center of the cell and at the center of each edge:
(1/2,1/2,1/2), (0,0,1/2), (0,1/2,0), (1/2,0,0), (1,1/2,0), (1,0,1/2), (0,1,1/2), (1/2,1,0),
(0,1/2,1), (1/2,0,1), (1,1,1/2), (1,1/2,1), and (1/2,1,1).
The tetrahedral voids are also shown in the notes. There are eight tetrahedral voids in
FCC, which are located at positions:
(1/4,1/4,1/4), (1/4,1/4,3/4), (1/4,3/4,1/4), (3/4,1/4,1/4), (3/4,3/4,1/4), (3/4,1/4,3/4),
(1/4,3/4,3/4), and (3/4,3/4,3/4).
Since each corner atom is a member of eight unit cells, and each face atom a member
of two unit cells the total number of atoms/cell is 4. All tetrahedral voids are within the
cell, so the number of tetrahedral voids is 8. The octahedral void in the center is within
the cell while the 12 on the edges are shared between 4 cells, so the total number of
octahedral voids is 4.
b. (6 pts.) Let a material have the fcc structure, and consist of spherical atoms that just touch
one another. What is the radius of the largest sphere that will fit inside an octahedral void
without distorting the structure? What is the radius of the largest sphere that will fit in a
tetrahedral void without distortion? [Hint: the geometry of the tetrahedral void is much
easier to treat if you first show that the center of the void lies at the center of a cube that
is 1/8 the size of the fcc unit cell.]
Let the radius of a spherical atom be R and let the edge of the
unit cell have length a. If the lattice atoms just touch, then they
touch along the face diagonal. Hence 2 a = 4R, and a =
2.83R. See graphic below.
The diameter of the octahedral void is equal to the gap between
lattice atoms along the cube edge.
( + )2 + ( + )2 = 42
2( + )2 = 42
Solve for rOct roct = (2-1)R = 0.414R
To obtain the radius of a tetrahedral void note that it lies at the center of an octet of the
cube, that is, a small cube of edge (a/2) centered on the corner. An atom in the tetrahedral
hole would first touch a lattice atom along the diagonal of the octet. Hence, letting d' be
the length of the diagonal of the octet, d'/2 = R+rtet. Since
3
d' = 2 a = .866a = 2.45R
rtet = (1.225 - 1)R = 0.225R

E45: Properties of Materials

Homework 2

Fall 2016
Instructor: Lane W. Martin

c. (6 pts.) Draw an hcp structure and label the tetrahedral voids and octahedral voids on one
half of the unit cell. Also explain way these voids have exactly the same size (relative to
the atom size) as the corresponding voids in fcc [Hint: This is easy. You do not have to
calculate anything.].
The fcc and hcp structures are alternate ways of packing equal-sized spheres as closely
as possible. It is conventional to describe the fcc structure as an "ABC" stacking of closepacked planes while the hcp structure is an "AB" packing. The AB and ABC stacking
sequences are illustrated in the figure. In the left figure, points labeled with a B represent
the tetrahedral sites and points labeled with a C represent octahedral sites.
The voids in both the fcc and hcp structures lie between adjacent close-packed planes.
Since the relationship between immediately adjacent planes is the same in the two
structures, the numbers of tetrahedral and octahedral holes per atom must be the same,
and the sizes of the holes must be the same. Hence there are two tetrahedral voids and
one octahedral void per atom in hcp, and their sizes are given in the solution to part a.

A
B

A
B

C
A

A
B

5. (20 pts.)
a. (5 pts.) Consider a two-dimensional crystal made up of spherical atoms that are packed
together as tightly as possible in a plane. Show that the unit cell may be drawn as a
hexagon with an atom in the center and atoms at each of the six corners. How many
atoms are there per cell?
The figure below shows a two-dimensional close packing of equiaxed spheres. The atom
distribution can be generated by repeating the hexagonal unit cell that is outlined in the
figure. Recalling that the structure is two-dimensional, the hexagonal cell has 1 atom in
its interior plus 6 corner atoms that are shared between three cells. Hence the total number of atoms/cell is 3.

E45: Properties of Materials

Homework 2

Fall 2016
Instructor: Lane W. Martin

b. (5 pts.) Show that it is also possible to draw the unit cell as a parallelogram that has an
empty center and atoms at each of its corners. How many atoms does this cell contain?
How many unit cells of type (b) are contained within a single hexagonal cell of type (a)?
Fig. 2.4 shows the planar distribution of close-packed atoms, and also shows the an
alternate unit cell that is a parallelogram with atoms at each of its corners. Since each of
the corner atoms is shared by four cells, there is one atom/cell. A unit cell that contains
only one atom is called a primitive cell. As you can show by geometric construction, or
can simply reason from the number of atoms/cell, that there are three cells of the
parallelogram type in each hexagonal unit cell.

c. (5 pts.) Consider a two-dimensional crystal that has a hexagonal unit cell with an empty
center and atoms located at the corners of the hexagon. Draw the atom positions
generated by several neighboring cells. Show that the unit cell used in part (b) is not a
correct unit cell for this structure.

E45: Properties of Materials

Homework 2

Fall 2016
Instructor: Lane W. Martin

The hexagonal configuration is drawn here. It is not an unreasonable configuration in

fact this is the same structure that the graphite modification of carbon, which is the stable
form of carbon at normal temperature and pressure, possesses. It is a stacking of atom
planes that have this configuration.
If the cell used in problem 1(b) is drawn in the structure shown here, it has an empty
corner, and, for example, cannot generate the atom configuration on the other side of the
hexagon by simple translation. Therefore, it is not an acceptable unit cell for this structure.
d. (5 pts.) Draw a proper set of lattice vectors for the structure in (c). Indicate the basis
vectors that are needed to complete the description of the structure. Given your choice of
lattice vectors, what atom group is repeated at each lattice point?
One correct choice for the unit cell is shown below. With this choice the repeated atom
group is a two-atom arrangement in which the atoms are displaced from the lattice point
by the vectors 1 and 2. The lattice point is vacant. [Note that this problem does not
have a unique answer. You can
consistently choose a different set or
lattice vectors and/or a different origin
for the lattice vectors. In this case the
basis vectors will change as well. The
critical thing is that the lattice vectors
must generate a periodic lattice of
points, each of which has exactly the
same atom group associated with it.]

a2

a2
a1

a1

6. (12 pts.) Shown below are two FCC unit cells (some of the face atoms are missing for
clarity). In bold lines, an alternative unit cell is drawn.

E45: Properties of Materials

Homework 2

Fall 2016
Instructor: Lane W. Martin

a. (4 pts.) What are the Bravais Lattice (cubic, tetragonal, orthorhombic, hexagonal, trigonal,
triclinic, or monoclinic) and the unit cell type (primitive, body-centered, face-centered, or
end-centered) of the new unit cell?
The new unit cell is a body centered (unit cell type) tetragonal (Bravais Lattice).
b. (4 pts.) How many atoms are in the new unit cell?
The new unit cell has 8 corner atoms, each shared by 8 unit cells, and 1 center atom.
Therefore the number of atoms in the new unit cell is 8(1/8) + 1 = 2.
c. (4 pts.) In terms of atomic radius R, what are the lattice constants a, b, and c of the new
unit cell?
The new lattice constants a = b = 2R (the atoms at the corners of the base touch each
other along the edge) and the relation between c and R can be obtained from the right
angled triangle with the body diagonal as its hypotenuse. We get, (4R)2 = c2 + (2a)2 since
the atoms touch each other along the body diagonal of the new unit cell. Therefore c =
22R.