Atomic Bonding

and
Crystal Structure

Metallic Bond


  




  
   
 !!# $$
Electron
- #
$!. 
 # /  0 1    1  $ $  
Electron Charge Cloud

.#
 8  #  $ #
# !. 
-  !01
  8
9   : !./
1;
- 0!  01
  8 
9     ;#
!

 8  .   #    #
!. .# .#  //< 
0
 < / ;  8 
# =Interatomic DistanceC

a0 = 2 R

Bonding Energy = E0 - Emin

.# Bonding Energy / 8 :/< ;
 8

Crystal Structure

Principle Metallic Crystal Structures

Body Centered Cubic

Face Centered Cubic

Hexagonal Closed Pack

BCC

FCC

HCP

Body Centered Cubic

a 2 + a 2 = 2a 2
= 2a

( 2a ) + a
2

= 2a 2 + a 2
= 3a

a
2a

Atomic Packing Factor (APF)

APF = total sphere volume
total unit cell volume
=

Vatom

4 3 1 4 3
= (1) R + (8) R

8 3
3
= 8.373 R 3

Vunit = a

4
R
3
3
4
a3 =
R3
3
3
64 3
=
R
3 3
= 12.32 R 3
a=

3a = 4 R
3

Vatom 8.373R
APF =
=
= 0.68
3
Vunit 12.32 R

Exercises

Lithium at 20 C is BCC and has a lattice constant of 0.35092 nm. Calculate a

value for the atomic radius of lithium in nanometers.

Face Centered Cubic

Vatom

1 4 3
1 4 3
= (6 ) R + (8) R

8 3

2 3
16 3
= R
4
3
a=
R

Vunit = a

a3 =

2a = 4 R
Vatom
APF =
Vunit

R3

2
64 3
=
R
2 2
=

16 3
R
= 3 3
= 0.74
16 R 2

2
43

32
2

2 3
R
2

= 16 2 R 3

Exercises

Hexagonal Close-Packed

 !"#$"%&'&()*,-- HCP

Vcell = 3a sin 60c

2

Exercises

Atomic Position in Cubic Unit Cell

6(73-.(734%&8#-3(00(

( x, y , z )
./( comma %#0

1233(45-

Atomic Position in Cubic Unit Cell

7A"&
1. 09:;3<73=9,0.0'$$77 x, y , z
$4="0.045-$93- x,y,z
2. 3903.(, 3(0= Cubic $"%$
4!- 1
3. 9,0$"%0( 1 .(4="0.0&>1
4?@'0

Atomic Position in Cubic Unit Cell

Direction in Cubic Unit Cell

6(73-./(="33(0-0

[ xyz ]
B$./( comma %#0

1233( Square Bracket

Direction in Cubic Unit Cell

7A"&
1. 09:;3<73 Destination C-3(:;3<73
= Origin
2. 4$8#B3(),(!94=.(41D0:90045$
(9:34?@'03(&09'0$%>F)
3. 09%!"#B3($4="0.0 Square Bracket
4&"$93- xyz 3B$$" comma
4. 4=73-.(4="04%&8#$-3(0-0
=4=

Direction in Cubic Unit Cell

Direction in Cubic Unit Cell

Example
( 12 ,1, 12 ) (0,0,0) = [ 12 0,1 0, 12 0]
= [ 12 ,1, 12 ]
= 2 [ 12 ,1, 12 ]
= [121]

Direction in Cubic Unit Cell

Example

( 23 ,1, 13 ) (0,0,0) = [ 23 ,1, 13 ]

= 3 [ 23 ,1, 13 ]
= [ 2 31]

Direction in Cubic Unit Cell

Exercises
Draw the following direction vectors in cubic
unit cells

a)[100]and [110]
b)[112]
c)[ 1 10]
d )[ 3 2 1 ]

[???]

[???]

Crystallographic Plane in Cubic Unit Cells

Crystallographic Plane in Cubic Unit Cells

7A"&
1. :;33=& 0-!"#,0 xyz
2. -4?@'0=:;33!C'$
3. 9:34?@'0, !04=.(#9!"#';3
4. 4=73-.(4="04%&8#$-3(0-0
=4=
5. 4="04&"$93-H.045- 3B$$"
comma %#0

Crystallographic Plane in Cubic Unit Cells

(1, , )
(1,0,0)
(100)
(1,1, )
(1,1,0)
(110)
(1,1,1)
(1,1,1)
(111)

( 13 , 23 ,1)
(3, 32 ,1)
(632)

Crystallographic Plane in Cubic Unit Cells

Exercises
Draw the following crystallographic planes
in cubic unit cells

a)(101)
b)(1 1 0)
c)(221)
d )(110)

Home Work

Interplanar spacing
d hkl =

a
h +k +l
2

Interplanar spacing
Example
Copper has an FCC crystal structure and a unit cell with a lattice
constant of 0.361 nm. What is its interplanar spacing d220?

d hkl =
=

a
h +k +l
0.361
2

(2) 2 + (2) 2 + (0) 2

= 0.128 nm

Crystallographic Planes and Directions in

Hexagonal Unit Cells
$" 4 ,0 %8 a1, a2, a3 , c
./(4= 4 .0&& -;
direction , plane

Crystallographic Plane in Hexagonal Unit Cell

a1 = 1
a2 =
a3 = 1
c =1
(1, ,1,1)
(1,0,1,1)
(10 1 1)

a1 =

1
2

a2 = 12
a3 =
c=
( 12 , 12 , , )
(2,2,0,0)
(2 2 00)

( 1 2 1 0)
(1,2,1,0)
(1, 12 ,1, )
a1 = 1
a2 =

1
2

a3 = 1
a4 =

Crystallographic Direction in Hexagonal Unit Cell

Home Work

Determine Miller-Bravais indices of

cratal plane in figure on the left.

Family of Direction and Plane

Some planes and directions are Crystallographic equivalent
Directions

[100], [010], [001], [100], [010], [001]

< 100 >

Planes

(100), (010), (001)

{100}

Comparison of FCC and HCP

Volume and Planar Density Calculations

Volume Density

mass / unit cell

v =
volume / unit cell
= g / cm3

Volume and Planar Density Calculations

Cu has FCC crystal structure and an atomic radius of 0.1278 nm. Calculate a
theoretical density of copper in g/cm3. The atomic mass of copper is 63.54 g/mol

2a = 4 R
4 R (4)(0.1278)
a=
=
= 0.361 nm
2
2
m
v =
v
(4 atom)(63.54 g / mol )
m=
= 4.22 10 22 g
6.02 10 23 atoms / mol

v=a

3
9

= (0.36110 m) = 4.70 10
= 4.70 10

23

cm

29

22

m 4.22 10
g
g
v = =
= 8.98 3
23
3
v 4.70 10 cm
cm

Volume and Planar Density Calculations

Planar Density

equivalent no. of center of atom

p =
selected area
= atoms / mm 2

Volume and Planar Density Calculations

Calculate the planar atomic density on the (110) plane of iron in
atoms/mm2. The lattice constant of iron is 0.287 nm.

1 + (4 14 )
2
p =
=
2a ( a )
2a 2
atoms
2
=
= 17.2
2
2
nm
2 (0.287)
12 atoms
= 17.2 10
mm 2

( )

Crystal Structure Analysis

Off-Phase

In-Phase

n = MP + PN
n = 2d hkl sin

= 2d hkl sin

X-Ray
Diffractometer

Example
A sample of BCC iron was placed in an x-ray diffractrometer using incoming
x-rays with a wavelength 0.1541 nm. Diffraction from the {110} planes was
obtained at 2 = 44.704. Calculate a value for the lattice constant a of BCC
iron. (Assume first order diffraction with n = 1)

2 = 44.704o

= 22.35o
= 2d hkl sin

d hkl =
2 sin
0.1541 nm
=
= 0.2026 nm
2(0.3803)
a = d hkl h 2 + k 2 + l 2
= 0.2026 12 + 12 + 0 2
= (0.2026 nm)(1.414) = 0.287 nm