MIDDLE EAST TECHNICAL UNIVERSITY

DEPARTMENT OF CIVIL ENGINEERING

Division of Construction Materials

CE 241  Materials Science

Solutions of Problem Set 1
Introduction

1. Give two examples for each of the following properties of materials:

a) Physical Properties: Density, surface texture.

b) Mechanical Properties: Yield stress, hardness.
c) Chemical Properties: Compound or oxide composition, flammability.
d) Thermal Properties: Thermal conductivity, heat capacity.

Interatomic Bonding

2. Classify the primary bonds as directional and non-directional bonds. Based on this classification, explain
why the covalently bonded materials are generally less dense than ionically or metallically bonded ones.

Directional primary bonds Non-directional primary bonds

Covalent bonds Ionic and metallic bonds

Directionally bonded atoms prefer specific Non-Directional bonding is equally

orientations relative to one another; this in turn probable at all angles. The bond is not
gives molecules definite shapes, as in the localized to a specific direction.
angular (bent) structure of H2O molecule.

Covalently bonded materials are less dense than metallically or ionically bonded ones because covalent
bonds are directional in nature whereas metallic and ionic ones are not. When bonds are directional,
the atoms cannot pack together in a dense manner, leading to a lower mass density.

3. Give the electron configurations for the Chromium (Cr) and Copper (Cu) atoms.

Some irregularities occur when there are enough electrons to half-fill or completely-fill s and d orbitals
on a given row. The Chromium (Cr) and Copper (Cu) atoms are example of this.

Chromium atom has 24 electrons. The electron configuration for the Chromium is
1𝑠 2 2𝑠 2 2𝑝6 3𝑠 2 3𝑝6 3𝑑5 4𝑠1 rather than 1𝑠 2 2𝑠 2 2𝑝6 3𝑠 2 3𝑝6 3𝑑4 4𝑠 2 .

Copper has 29 electrons. The electron configuration for the Copper is 1𝑠 2 2𝑠 2 2𝑝6 3𝑠 2 3𝑝6 3𝑑10 4𝑠1
rather than 1𝑠 2 2𝑠 2 2𝑝6 3𝑠 2 3𝑝6 3𝑑9 4𝑠 2 .
4. Give the electron configurations for the Fe3+ (Iron) and S 2- (Sulfur) ions.
Iron atom has 26 electrons in its neutral state. Fe3+ ion has three electrons less.

Fe: 1𝑠 2 2𝑠 2 2𝑝6 3𝑠 2 3𝑝6 3𝑑6 4𝑠 2

Fe3+ ∶ 1𝑠 2 2𝑠 2 2𝑝6 3𝑠 2 3𝑝6 3𝑑5

Sulfur atom has 16 electrons in its neutral state. The S 2− ion has two electrons more.

S: 1𝑠 2 2𝑠 2 2𝑝6 3𝑠 2 3𝑝4
S 2- : 1𝑠 2 2𝑠 2 2𝑝6 3𝑠 2 3𝑝6
5. For a Na+-Cl- ion pair, attractive and repulsive energies 𝑈A and 𝑈R , respectively, depend on the distance
between the ions 𝑟, according to:

1.436 7.32 ∙ 10−6

𝑈A = − and 𝑈R =
𝑟 𝑟8

where the energy expressions are given in electron volts (eV) per Na+-Cl- ion pair and 𝑟 denotes the
interionic distance in nanometers (nm). Note that the net energy 𝑈N is defined as the sum of the
attractive and repulsive energies.

a) Plot 𝑈A , 𝑈R , and 𝑈N versus 𝑟 curves on a single diagram up to 𝑟 = 1 nm.

b) On the basis of this plot, determine:
i. The equilibrium spacing 𝑟0 between the Na+ and Cl− ions.
ii. The magnitude of the bonding energy 𝑈0 between the two ions.
c) Determine 𝑟0 and 𝑈0 values analytically and compare them with those obtained from the graphical
solution.

a)
Potential Energy [eV]

𝑈N = 𝑈A + 𝑈R

−1.436 7.32 ∙ 10−6

r [nm] UN = +
𝑟 𝑟8

b)

From the graph:

r0 ≅ 0.23 nm
𝑈0 ≅ −5.5 eV

c)
d𝑈 1.436 5.856 ∙ 10−5
𝐹= = −
d𝑟 𝑟2 r9
Force F(r) [eV/nm]

r [nm] 𝐹 = 0 → 𝑟 = 𝑟0 = 0.236 nm

𝑈 = 𝑈0 = −5.32 eV
6. For a certain ionic bond, the force-interatomic distance relationship is given by:
5𝐴 8𝐵
𝐹= −
𝑟 3 𝑟12

where 𝑟 is in nm, 𝐴 = 2.2 ∙ 10−20 J-nm2 and 𝐵 = 6.3 ∙ 10−17 J-nm11.

a) Derive the attractive energy and repulsive energy expressions and determine the value of the initial
energy (𝑈I ) necessary if the total energy at the equilibrium distance is 𝑈T (𝑟0 ) = −8.76 ∙ 10−21 J.
b) Find the force necessary to break the bond if the bond becomes unstable for 𝑟 ≥ 2.81 nm.
c) Obtain the stiffness of the bond at 𝑟 = 𝑟0 . Recall that this measure correlates with the modulus of
elasticity of the bulk material.

a)
1.1 ∙ 10−19 5.04 ∙ 10−16
𝐹= −
𝑟3 𝑟12

𝐹 = 0 → 𝑟 = 𝑟0 = 2.551 nm

5.5 ∙ 10−20 4.582 ∙ 10−17

UT = ∫ F ∙ dr → UT = 𝑈I − + J
𝑟2 𝑟11

Attractive Repulsive

−5.5 ∙ 10−20
Attractive Energy ∶ 𝑈A = = −8.452 ∙ 10−21 J
2.5512

4.582 ∙ 10−17
Repulsive Energy ∶ 𝑈R = = 1.539 ∙ 10−21 J
2.55111

𝑈T = 𝑈I + 𝑈A + 𝑈R = −8.76 ∙ 10−21 J → 𝑈I = −1.847 ∙ 10−21 J

b)
1.1 ∙ 10−19 5.04 ∙ 10−16
𝐹= − = 2.878 ∙ 10−21 J/nm = 2.878 ∙ 10−12 N
2.813 2.8112

c)

The stiffness of the bond which correlates with the modulus of elasticity of the bulk material is
d𝐹
the slope of the 𝐹 − 𝑟 curve ( d𝑟 ) at the point where 𝐹 = 0 (at equilibrium distance, 𝑟 = 𝑟0 )

d𝐹 3.3 ∙ 10−19 6.048 ∙ 10−15

=− +
d𝑟 𝑟4 r13
d𝐹 N
r = r0 = 2.551 nm → d𝑟
= 2.342 ∙ 10−20 nm2 − m = 2.342 ∙ 10−2 N/m

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Structures of Crystalline Materials

7. If the atomic radius of a metal with the face-centered cubic (FCC) crystal structure is 0.137 nm,
calculate the volume of its unit cell (in nm3 ).

For face-centered cubic crystal structure,

a 𝑎2 + 𝑎2 = 4𝑟 2

4𝑟 4 x 0.137
𝑎= = = 0.3875 nm
√2 √2

𝑉 = 𝑎3 = 0.0582 nm3

8. For a metal that has a body-centered cubic (BCC) crystal structure, calculate the atomic radius (in nm)
if the metal has a density of 7.25 g/cm3 and a molar mass of 50.99 g/mol.

𝑛∙𝑀
𝜌=
𝑉 ∙ 𝑁A

where ρ is density of unit cell, n is number of atoms in unit cell, 𝑀 is molar mass, 𝑉 is volume of
unit cell, 𝑁A is Avagadro’s number.

Total number of atoms in a body-centered cubic (BCC) unit cell is 2.

𝑛∙𝑀 2 ∙ 50.99
𝑉 = 𝑎3 = = = 2.34 ∙ 10−23 cm3
𝜌 ∙ 𝑁A 7.25 ∙ 6.02 ∙ 1023

𝑎 = 2.859 ∙ 10−8 cm = 0.2859 nm

In BCC, (4𝑟)2 = 3𝑎2

Therefore,

4𝑟
𝑎= → 𝑟 = 0.1238 nm
√3

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9. NaCl has a special FCC structure as shown in the unit cell given. The ionic radii of Na+ and Cl− are
0.097 nm and 0.181 nm, respectively. Calculate the atomic packing factor of a NaCl unit cell.

𝑎 = 2 ∙ 𝑟Cl + 2 ∙ 𝑟Na

𝑎 = 2 ∙ 0.181 + 2 ∙ 0.097 = 0.556 nm

1 1
Number of Cl− atoms = ∙ 8+ ∙ 6=4
8 2

1 1 1
Number of Na+ atoms = ∙4+ ∙4+ ∙ 4+1=4
4 4 4

Volume of atoms per unit cell

𝐴𝑃𝐹 =
Volume of unit cell

4
4 ∙ 3 ∙ 𝜋 ∙ (0.0973 + 0.1813 )
𝐴𝑃𝐹 = = 0.667
0.5563

10. Sodium crystallizes in a cubic structure and the edge length of its unit cell is 0.43 nm. The density of
sodium is 0.963 g/cm3 and molar mass of sodium is 23 g/mol.

a) How many atoms of sodium are contained in one unit cell?

b) What type of cubic unit cell does sodium have?
c) What is the atomic radius of sodium?

a)

𝑛∙𝑀
𝜌=
𝑉 ∙ 𝑁A

where ρ is density of unit cell, n is number of atoms in unit cell, 𝑀 is molar mass, 𝑉 is volume of
unit cell, 𝑁A is Avagadro’s number.

𝑎 = 0.43 nm = 0.43 ∙ 10−7 cm

𝑁A = 6.02 ∙ 1023

𝜌 ∙ V ∙ 𝑁A 0.963 ∙ (0.43 ∙ 10−7 )3 ∙ 6.02 ∙ 1023

𝑛= →𝑛= ≅2
𝑀 23

b) n = 2 → Body − Centered Cubic (BCC) unit cell

√3
c) For BCC unit cell; 𝑟 = 4
𝑎 = 0.186 nm

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11. Determine Atomic Packing Factor (APF) of a simple cubic unit cell.

Volume of atoms per unit cell

Adapted from Callister & Rethwisch 8e

𝐴𝑃𝐹 = Simple-Cubic Unit Cell
Total Unit Cell Volume

𝑎 = 2𝑟

1 4
8 ∙ 8 ∙ 3 ∙ 𝜋 ∙ 𝑟3 𝜋
𝐴𝑃𝐹 = = = 0.524
(2𝑟)3 6

12. Determine the density of iron (Fe) having a body-centered cubic (BCC) crystal structure. Fe has a
lattice constant 𝑎 = 0.287 nm and molar mass 𝑀Fe = 55 g/mol.

Body-Centered Cubic Structure

1
Number of Fe atoms = ∙ 8+1=2
8

𝑎 = 0.287 nm = 0.287 ∙ 10−7 cm

𝑛∙𝑀 2 × 55
𝜌= = = 7.73 g/cm3
𝑉 ∙ 𝑁A (0.287 ∙ 10−7 )3 ∙ 6.02 ∙ 1023

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13. Copper has an FCC structure with an atomic radius of 0.129 nm and molar mass of 63.55 g/mol.

a) Determine the lattice constant of the unit cell.

b) Calculate the density of copper.

a)

𝑎 = 2√2 ∙ 𝑟 = 0.365 nm = 0.365 ∙ 10−7 cm

b)
1 1
Number of Cu atoms = ∙ 8+ ∙ 6=4
8 2

𝑛 ∙𝑀 4 × 63.55
𝜌= = = 8.68 g/cm3
𝑉 ∙ 𝑁A (0.365 ∙ 10−7 )3 ∙ 6.02 ∙ 1023