1. Below are listed the atomic weight, density, and atomic radius for three hypothetical alloys.

For each determine whether its crystal structure is FCC, BCC, or simple cubic and then
justify your determination:

Solution
We are asked to determine whether the crystal structures for the three hypothetical alloys are SC,
BCC or FCC, given the following:
For alloy A:
Atomic weight
=
77.4 g/mol
Density
=
8.22 g/cm3
Atomic radius
=
0.125 nm
For alloy B:
Atomic weight
=
107.6 g/mol
Density
=
13.42 g/cm3
Atomic radius
=
0.133 nm
For alloy C:
Atomic weight
=
127.3 g/mol
Density
=
9.23 g/cm3
Atomic radius
=
0.142 nm
The number of atoms per unit cell is given be the volumetric density equation:
V =

na A
V c Na

where

= volumetric density, A = atomic mass of each atom, V c = volume of unit cell,

and

N a = Avogadros number

The volume of unit cell for cubic crystal system is given by the equation:
V c =a 3
where V c = volume of unit cell, and a = lattice parameter
The lattice parameter is given for three cases in the equations:
a0 =2 r ( Simplecubic ( SC ) )

a0 =

4 r
(Bodycentered cubic ( BCC ))
3

a0 =

4 r
(Facecentered cubic ( SC ) )
2

The number of atoms per unit cell is given for three cases in the following:
na =1 ( Simplecubic )
na =2 ( Bodycentered cubic )
na =4 ( Facecentered cubic )
The three scenarios of crystal structures are tested in the volumetric density equation, given in
the following:
na A
V =
( Simplecubic )
(2 r )3 N a
V =

V =

na A
3

4r
Na
3

( )

na A
4r 3
Na
2

( )

( Bodycentered cubic )

( Facecentered cubic )

So, for the three scenarios of volumetric density for alloy A:

2(1.25 108 cm)

3(6.023 10 23 atom/mol)

na A
( 1 atom ) 77.4 g/mol
( SC ) V =
=
3

( 2 r) N a

( BCC ) V =

( FCC ) V =

na A

( 43r ) N

na A
3

4r
Na
2

( )

(2 atoms ) 77.4 g/mol

3

4 ( 1.25 10 cm )
atom
6.023 1023
mol
3
8

=10.7

g
cm3

( 4 atoms ) 77.4 g/mol

=11.63 g /cm 3
4 (1.25 108 cm) 3
(6.023 10 23 atom /mol)
2

The volumetric density for the simple cubic scenario matches with the density given for alloy A,
so the crystal structure of alloy A is:
So the crystal structure of alloy A is simple-cubic (SC).
2

So, for the three scenarios of volumetric density for alloy B:

2 (1.33 108 cm)

23
3 (6.023 10 atom/mol)

na A
( 1 atom ) 107.6 g /mol
( SC ) V =
=
3

( 2 r) N a

( BCC ) V =

( FCC ) V =

na A
3

4r
Na
3

( )

na A

( 42r ) N

( 2atoms ) 107.6 g / mol

3

4 ( 1.33 108 cm )
23 atom
6.023 10
mol
3

=12.3

g
3
cm

( 4 atoms ) 107.6 g/mol

=13.42 g/cm3
8
3
4 (1.33 10 cm)
(6.023 10 23 atom /mol)
2

The volumetric density for the face-centered cubic scenario matches with the density given for
alloy B, so the crystal structure of alloy B is:
So the crystal structure of alloy B is face-centered cubic (FCC)
So, for the three scenarios of volumetric density for alloy C:
8
2 (1.42 10 cm)

3 (6.023 1023 atom/mol)

na A
( 1 atom ) 127.3 g /mol
( SC ) V =
=
3

( 2 r) N a

( BCC ) V =

( FCC ) V =

na A

( 43r ) N

na A

( 42r ) N

( 2atoms ) 127.3 g / mol

3

4 ( 1.42 10 cm )
23 atom
6.023 10
mol
3

=11.9

g
3
cm

( 4 atoms ) 127.3 g /mol

=13.04 g /cm3
8
3
4 (1.42 10 cm)
(6.023 10 23 atom/ mol)
2

The volumetric density for the simple cubic scenario matches with the density given for alloy C,
so the crystal structure of alloy C is:
So the crystal structure of alloy C is simple cubic (SC)
2. Titanium aluminide (TiAl) is an important intermetallic compound that can be used at high
temperatures. Ti atoms are located at the corners of a tetragonal unit cell and at two faces of
the unit cell; Al atoms are located at four of the faces of the unit cell. The lattice parameters
3

are ao = 0.399 nm and co = 0.407 nm. The atomic mass of titanium is 47.90 g/mol and that of
aluminum is 26.98 g/mol. The radius of titanium atom is 0.145 nm and that of aluminum
atom is 0.143 nm. Calculate the: (a) volumetric density of the titanium aluminide, and (b)
atomic packing factor.
Solution3
We are asked to calculate a) the volumetric density of the titanium aluminide, and b) atomic
packing factor, given the following:
Lattice parameters a0 & c0

0.399 nm

Atomic mass of titanium

47.90 g/mol

Atomic mass of aluminum

26.98 g/mol

Radius of titanium atom

0.145 nm

Radius of aluminum atom

0.143 nm

&

0.407 nm

a) The volumetric density is given by the equation:

V =

where

na A
V c Na

unit cell, and

= volumetric density,

= the mean atomic mass of atoms, V c = volume of

N a = Avogadros number, n = number of atoms in the unit cell of volume V

a
c

The volume of unit cell for tetragonal crystal system is given by the equations:
V c =a 2 c(Tetragonal crystal system)
where Vc = volume of unit cell, and ac
So,

= lattice parameter

23

V c =a c=(3.99 10 cm) (4.07 10 m)=6.47 10

cm

The number of atoms per unit cell is given by the equation:

N N
na =N I + F + C
2
8
So, the number of atoms per unit cell of aluminum is:
N N
4 0
na =N I + F + C =n a=0+ + =2atoms
2
8
2 8
and, the number of atoms per unit cell of titanium is:
N N
2 8
na =N I + F + C =n a=0+ + =2 atoms
2
8
2 8
The mean atomic mass of atoms is given by the equation:
( At . )1 A1 (At . )2 A2

A=
+
+
100
100
where

= the mean atomic mass of atoms, (At.%)1 and (At.%)2 = atomic percentages of

elements 1 and 2, and A1 and A2 = atomic mass of elements 1 and 2.

So, the mean atomic mass of atoms is:
( At . ) Al A Al ( At . )Ti ATi 50 26.98 g / mol 50 47.90 g / mol

A=
+
=
+
=37.44 g /mol
100
100
100
100

and, the volumetric density of aluminum is:

n A
V = a
=
V c Na

4 atoms 37.44

g
mol

( 6.47 1023 c m3 ) 6.023 1023 atom

mol

=3.84 g/cm3

So, the volumetric density of titanium aluminide = 3.84 g/ c m

The atomic packing factor is given in the equation:

APF =

na V a
=
Vc

na

4 r
4 r 3 n a
3
=
Vc
3Vc

where APF = atomic packing factor, na = number of atoms per unit cell, V a = volume of an
atom, V c = volume of unit cell
So, the atomic packing factor of titanium is:
APF =

4 r 3 na 4 (1.45 108 cm)3 2 atoms

=
=0.39
3V c
3 (6.47 1023 c m3 )

and, the atomic packing factor of aluminum is:

3

4 r na 4 (1.43 108 cm)3 2 atoms

APF =
=
=0.38
23
3
3V c
3 (6.45 10 c m )
So, the atomic packing factor of titanium aluminide = 0.77

3. CaTiO3 has a perovskite structure (Figure 1). The ionic radius of Ca2+ is 0.106 nm, of Ti4+ is
0.064 nm, and of O2- is 0.132 nm. Assume the ions are hard spheres. The atomic mass of
calcium is 40.1 g/mol, of Ti is 47.9 g/mol, and of oxygen is 16 g/mol. Calculate the: (a)
volumetric density CaTiO3, and (b) ionic packing factor.

Solution
We are asked to calculate a) the volumetric density of perovskite structure CaTiO3, and b) ionic
packing factor, given the following:
Ionic radius of Ca2+

0.106 nm

Ionic radius of Ti4+

0.064 nm

Ionic radius of O2-

0.132 nm

Atomic mass of calcium

40.1 g/mol

Atomic mass of titanium

47.9 g/mol

Atomic mass of oxygen

16 g/mol

a) The lattice parameter of the perovskite structure CaTiO3, two cases can be considered
Case 1: Assume the attracting ions Ca2+ and O2- touch, the lattice parameter is found given by the
equation:
O 2
Ca2++ r
r

2
a=

where, a = the lattice parameter,

Ca2+
O2
2+
=
the
ionic
radius
of
Ca
,
and
= the ionic
r
r

radius of O2So, the lattice parameter of the perovskite structure CaTiO3 in this case is:
a=

2 ( 0.106 nm+0.132 nm )
=0.337 nm
2

Case 1: Assume the attracting ions Ti4+ and O2- touch, the lattice parameter is found given by the
equation:
O2
Ti 4++ r
r
a=2

where, a = the lattice parameter,

Ti 4+
O2
4+
=
the
ionic
radius
of
Ti
,
and
= the ionic
r
r

radius of O2So, the lattice parameter of the perovskite structure CaTiO3 in this case is:
a=2 ( 0.064 nm +0.132 nm ) =0.392 nm
The lattice parameter of the perovskite structure CaTiO3 is the greater of the two cases
So, the lattice parameter of the perovskite structure CaTiO3 is 0.392 nm
The number of ions per unit cell is given by the equation:
N N N
ni=N ii + if + ie + ic
2
4
8
where ni = total number of ions per unit cell, Nii = number of ions in the interior of the unit cell,
Nif = number of ions on the face centers of the unit cell, Nie = number of ions at the edge centers
of the unit cell, and Nic = number of atoms at the corners of the unit cell
The volume of unit cell for a cubic system is given by the equations:
V c =a 3
where Vc = volume of unit cell, and a = lattice parameter
8

So, the volume of unit cell for CaTiO3 is:

3.92 108 cm

V c =
So, the number of ions per unit cell for Ca2+ is:
N
N N
0ion 0 ion 8 ions
iof Ca 2+ =N ii + if + ie + ic =0ion+
+
+
=1ion
2
4
8
2
4
8
n
and, the number of ions per unit cell for Ti4+ is:
N N
N
0 ion 0 ion 0ions
iof Ti 4+ =N ii + if + ie + ic =1 ion+
+
+
=1 ion
2
4
8
2
4
8
n
and, the number of ions per unit cell for Ti4+ is:
N N N
6 ions 0 ion 0 ions
iof O 2=N ii + if + ie + ic =0 ion+
+
+
=3 ions
2
4
8
2
4
8
n
The mean atomic mass of atoms is given by the equation:
( At . )1 A1 + (At . )2 A2 + ( At . )3 A 3 +
A=
100
100
100
where

= the mean atomic mass of atoms, (At.%)1, (At.%)2, and (At.%)3 = atomic

percentages of elements 1, 2 and 3, and A1, A2, and A3 = atomic mass of elements 1, 2 and 3.
The atomic percentages for each element is given by the equation:
Number of ionselement
At . =
100
Total number of ionsunit cell
So, the atomic percentages for Ca2+ is:
Number of ionselement
1 ion
At . of Ca 2+
100 =
100 =20
Total number of ions unit cell
5 ions
and, the atomic percentages for Ti4+ is:
Number of ionselement
1 ion
At . of Ti 4 +
100 =
100 =20
Total number of ionsunit cell
5 ions
and, the atomic percentages for O2- is:
Number of ionselement
3 ion
At . of O 2
100 =
100 =60
Totalnumber of ionsunit cell
5ions

So, the mean atomic mass of CaTiO3 is:

A O 2
100
( At . )
A
Ti 4+ Ti 4 + +
100
( At . )
A
Ca2+ Ca 2+ +
100
( At . )

A=
O 2

g
g
g
20 47.9
60 16
mol
mol
mol
g
+
+
=27.2
100
100
100
mol

20 40.1

A=

The volumetric density of the perovskite structure CaTiO3 is given by the equation:
V =

where

na A
V c Na

unit cell, and

= volumetric density,

= the mean atomic mass of atoms, V c = volume of

N a = Avogadros number, n = number of atoms in the unit cell of volume V

a
c

So, the volumetric density of the perovskite structure CaTiO3 is:

V =

na A
5 atoms 27.2 g/mol
=
=3.75 g /cm 3
V c N a (6.02 1023)(6.023 10 23 )

So, the volumetric density of the perovskite structure CaTiO3 is 3.75 g/cm3
b) The ionic packing factor of CaTiO3 is given by the equation:
n Vi
IPF= a
Vc
where IPD = ionic packing factor, na = number of ion per unit cell, Vi = volume of an ion, and Vc
= volume of unit cell
10

The volume of an ion is given by the equation:

4 r3
V i=
3
where Vi = volume of an ion, r = ionic radius
So, the volume of Ca2+ is:
3

iof Ca 2+ =

4 r 3 4 (1.06 10 cm)
=
=4.98 1024 cm3
3
3
V

and, the volume of Ti4+ is:

3

8
4 r 3 4 ( 0.64 10 cm )
iof Ti 4+ =
=
=1.09 1024 cm3
3
3
V

and, the volume of O2- is:

8

4 r 3 4 (1.32 10 cm)
iof O 2=
=
=9.63 1024 cm3
3
3
V
So, the ionic packing factor of Ca2+ in CaTiO3 is:
3

Ca2+ion ( 4.98 10 cm )
1
=0.0828
6.02 1023 cm3
n Vi
Ca2+= a
=
Vc
IPF
24

and, the ionic packing factor of Ti4+ in CaTiO3 is:

11

Ti 4 +ion (1.09 10 cm )
1
=0.0182
6.02 1023 cm 3
n V i
Ti 4+ = a
=
Vc
IPF
24

and, the ionic packing factor of O2- in CaTiO3 is:

3

O2ions (9.63 10 cm )
3
=0.480
6.02 1023 cm3
n V i
O 2= a
=
Vc
IPF
24

So, the total ionic packing factor of CaTiO3 equals the sum of the individual ionic packing factor:
O 2=0.581
Ti 4+ + IPF
Ca2++ IPF
I PF CaTiO 3=IPF
So, the ionic packing factor of CaTiO3 is 0.581

12