Atomic Bonding

and
Crystal Structure
Metallic Bond
ar:.a:na. a:.a:
.::..r.:...:n.r:ar:
n.r:ar:.:. . .a:.a:r
..:z....a::.:::
t.-:-- .:: . . .ra:
aa:.a:. ..a :a.a:.:.:
a : . ! : . . : . : : a
t.-:-- c-a,- c.-a+
na. .a: :.:::r
.:r....a:aaa:.a:
:ra. .!:na..:a .
.. a...aa. ..a :a :
:.:...:..
: !a. .!:na..:a .
.. a.... . .aa :r:a
a.a..a.
. . . . : r . : r .
. ..a :a. : r. r
!.na.. a . .:::..
..:. .-:-a:-. o.s:a--
R a 2
0
=
a--+.-, t--,, - t
a
t
.-
a--+.-, t--,, a. :ar..raa:..aar:a.
Crystal Structure
Principle Metallic Crystal Structures
Body Centered Cubic
BCC
Face Centered Cubic
FCC
Hexagonal Closed Pack
HCP
Body Centered Cubic
a
a
a
a a a
2
2
2 2 2
=
= +
a
a 2
( )
a
a a a a
3
2 2
2 2 2
2
=
+ = +
Atomic Packing Factor (APF)
.|| - ..... ,.... ....
..... .... .... ....
-
R a 4 3 =
( ) ( )
3
3 3
373 . 8
3
4
8
8
1
3
4
1
R
R R V
atom
=

=
3
a V
unit
=
68 . 0
32 . 12
373 . 8
3
3
= = =
R
R
V
V
APF
unit
atom
3
3
3
3
3
3
32 . 12
3 3
64
3
4
3
4
R
R
R a
R a
=
=
=
=
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
( ) ( )
3
3 3
3
16
3
4
8
1
8
3
4
2
1
6
R
R R V
atom

=
3
a V
unit
=
74 . 0
2 16
3
16
3
3
= = =
R
R
V
V
APF
unit
atom

R a 4 2 =
3
3
3
3
3
3
3
2 16
2
2
2
32
2 2
64
2
4
2
4
R
R
R
R a
R a
=
=
=
=
=
Exercises
Hexagonal Close-Packed
..a.+..+... .++a:: HCP
c a V
cell
60 sin 3
2
=
Exercises
) , , ( z y x
!- comma + vaa.a...+:
Atomic Position in Cubic Unit Cell
a. a+:!.a.+..+:a
1. au a.. a .!... x, y a+. z
..a!...+ :..+a: x,y,z
2. aa a!a.+.a. Cubic .+..
a.. : 1
3. .a ..+a. 1 !.a!. v
.+.
Atomic Position in Cubic Unit Cell
.r.
Atomic Position in Cubic Unit Cell
] [ z y x
.!- comma + vaa.a Square Bracket
a. a+:!- aa:
Direction in Cubic Unit Cell
Direction in Cubic Unit Cell
1. au a Destination ..+:a.a aua
. Origin
2. ..a++. .a+....+!.v... .
a.+.a.a. ....+ a
3. +a..a! Square Bracket
..a...+ a: xyz aa.. comma
4. ...+. a+:!.a.+. ..a+:a:
....+
.r.
Direction in Cubic Unit Cell
Direction in Cubic Unit Cell
] 121 [
] , 1 , [ 2
] , 1 , [
] 0 , 0 1 , 0 [ ) 0 , 0 , 0 ( ) , 1 , (
2
1
2
1
2
1
2
1
2
1
2
1
2
1
2
1
=
=
=
=
Example
Direction in Cubic Unit Cell
] 31 2 [
] , 1 , [ 3
] , 1 , [ ) 0 , 0 , 0 ( ) , 1 , (
3
1
3
2
3
1
3
2
3
1
3
2
=
=
=
Example
Direction in Cubic Unit Cell
] 1 2 3 )[
] 10 1 )[
] 112 )[
] 110 [ ] 100 )[
d
c
b
and a
Exercises
Draw the following direction vectors in cubic
unit cells
[???] [???]
Crystallographic Plane in Cubic Unit Cells
1. a.a...:a xyz
2. +:.+.. a.a..
3. a.+.a+..+!. a
4. ...+. a+:!.a.+. ..a+:a:
....+
5. .a..a...+a:.a!...+: aa..
comma +
.r.
Crystallographic Plane in Cubic Unit Cells
Crystallographic Plane in Cubic Unit Cells
) 100 ( ) 0 , 0 , 1 ( ) , , 1 (
) 110 ( ) 0 , 1 , 1 ( ) , 1 , 1 (
) 111 ( ) 1 , 1 , 1 ( ) 1 , 1 , 1 (
) 632 ( ) 1 , , 3 ( ) 1 , , (
2
3
3
2
3
1

) 110 )(
) 221 )(
) 0 1 1 )(
) 101 )(
d
c
b
a
Exercises
Draw the following crystallographic planes
in cubic unit cells
Crystallographic Plane in Cubic Unit Cells
Home Work
2 2 2
l k h
a
d
hkl
+ +
=
Interplanar spacing
nm
l k h
a
d
hkl
128 . 0
) 0 ( ) 2 ( ) 2 (
361 . 0
2 2 2
2 2 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 d
220
?
Crystallographic Planes and Directions in
Hexagonal Unit Cells
. 4 a + a
1
, a
2
, a
3
a+. c
!-...+ 4 ..!...:
direction a+. plane
Crystallographic Plane in Hexagonal Unit Cell
) 1 1 10 (
) 1 , 1 , 0 , 1 (
) 1 , 1 , , 1 (
1
1
1
3
2
1

=
=
=
=
c
a
a
a
) 00 2 2 (
) 0 , 0 , 2 , 2 (
) , , , (
2
1
2
1
3
2
1
2
2
1
1

=
=
=
=
c
a
a
a
=
=
=
=


4
3
2
1
2
1
2
1
1
1
) , 1 , , 1 (
) 0 , 1 , 2 , 1 (
) 0 1 2 1 (
a
a
a
a
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
] 1 00 [ ], 0 1 0 [ ], 00 1 [ ], 001 [ ], 010 [ ], 100 [
Some planes and directions are Crystallographic equivalent
> <100
) 001 ( ), 010 ( ), 100 (
} 100 {
Directions
Planes
Comparison of FCC and HCP
Volume and Planar Density Calculations
Volume Density
3
/
/
/
cm g
cell unit volume
cell unit mass
v
=
=
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/cm
3
. The atomic mass of copper is 63.54 g/mol
g
mol atoms
mol g atom
m
v
m
nm
R
a
R a
v
22
23
10 22 . 4
/ 10 02 . 6
) / 54 . 63 )( 4 (
361 . 0
2
) 1278 . 0 )( 4 (
2
4
4 2

=
=
= = =
=

3 3 23
22
3 23
3 29 3 9
3
98 . 8
10 70 . 4
10 22 . 4
10 70 . 4
10 70 . 4 ) 10 361 . 0 (
cm
g
cm
g
v
m
cm
m m
a v
v
=

= =
=
= =
=

Volume and Planar Density Calculations

Planar Density
2
/
.
mm atoms
area selected
atom of center of no equivalent
p
=
=
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.
( )
( )
2
12
2
2
2
4
1
10 2 . 17
2 . 17
) 287 . 0 ( 2
2
2
2
) ( 2
4 1
mm
atoms
nm
atoms
a a a
p
=
= =
=
+
=
Crystal Structure Analysis
Off-Phase
In-Phase

sin 2
sin 2
hkl
hkl
d
d n
PN MP n
=
=
+ =
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)
nm nm
l k h d a
nm
nm
d
d
hkl
hkl
hkl
287 . 0 ) 414 . 1 )( 2026 . 0 (
0 1 1 2026 . 0
2026 . 0
) 3803 . 0 ( 2
1541 . 0
sin 2
sin 2
35 . 22
704 . 44 2
2 2 2
2 2 2
= =
+ + =
+ + =
= =
=
=
=
=

o
o