Wave Diffraction

& Crystal Direction

Wave Diffraction & Crystal Direction
Determining Crystal Structures
* Crystal diffraction

 Crystal planes (direction)

 Bragg’s law

* X-ray diffraction

 Practical studies

Max von Laue

Nobel Prize in Physics, 1914

Sir William Lawrence Bragg

Nobel Prize in Physics, 1915
 Photons
Diffraction for Crystals Electrons
Neutrons

Diffraction techniques exploit the

scattering of radiation from large
numbers of sites. We will concentrate
on scattering from atoms, groups of
atoms and molecules, mainly in
crystals.
There are various diffraction
techniques currently employed which
result in diffraction patterns. These
patterns are records of the diffracted
beams produced.
What is This Diffraction?
 Bragg Law

William
Lawrence
Bragg
1980 - 1971

2d sin  = n
Mo 0.07 nm
Cu 0.15 nm
Co 0.18 nm
Cr 0.23 nm
Monochromatic Radiation
 Crystal Diffraction
• Diffraction in crystals arises from the presence of natural crystal PLANES which
will reflect the waves

* The three dimensional arrangement of atoms in crystals can be imagined

 As defining a series of PARALLEL planes

 These planes may be chosen in a NUMBER of different ways

THREE POSSIBLE (OF MANY) CHOICES

OF CRYSTAL PLANES FOR ATOMIC LEVEL IMAGE OF CRYSTAL
A SIMPLE CUBIC LATTICE PLANES AT SILICON
SURFACE
Difraksi Bragg

Syarat terjadi difraksi Bragg  < 2d

Modul - II X-Ray Diffraction... 9
Modul - II X-Ray Diffraction... 10
2.3 X-RAY DIFFRACTION METHODES

Modul - II X-Ray Diffraction... 11

Agar terjadi difraksi pada bidang hkl yang
ditunjukkan dengan adanya penguatan
berkas yang mengalami interferensi, harus
tercapai kondisi yang dinyatakan oleh Hukum
Brag

2d hkl sin  = n
Dengan sinar-X yang mempunyai  tertentu,
bidang hkl yang berbeda akan memberikan sudut
difraksi yang berbeda, syarat : bidang-bidang hkl
memberikan efek interferensi yang konstruktif
Modul - II X-Ray Diffraction... 12
 Index Systems for Crystal
Indek Miller: Arah Garis & Arah Bidang

h, k, l bilangan bulat

Jarak antara 2 bidang (d) pada struktur kristal:

 Crystal Diffraction
• When waves strike a SINGLE crystal plane a FRACTION of the beam is REFLECTED

* This fraction is typically MUCH LESS than one percent

* The REMAINDER of the beam travels on through the crystal

 And a small fraction is once again reflected at the NEXT plane

 This continues as the wave passes through the crystal

Each beam travels a slightly

longer path

AS A WAVE PROPAGATES THROUGH

A CRYSTAL IT GRADUALLY DISSIPATES AS
SUCCESSIVE CRYSTAL PLANES CAUSE
PARTIAL REFLECTION

[web]
 Crystal Diffraction
There are two major methods of measuring the diffraction.

Von Laue scattering measures all the scattered

beams, recording them on photo-sensitive film. Bragg scattering measures the signal
when both the incoming and outgoing
(scattered) waves make an angle of 
with respect to the surface normal.

X-rays are used in both cases! This is because we

need to have light with a wavelength comparable to the
lattice spacing.
Directions in a crystal lattice – Miller Indices

Vectors described by multiples of

lattice constants: ua+vb+wc

e.g., the vector in the illustration

crosses the edges of the unit cell
at u=1, v=1, c=1/2

Arrange these in brackets, and

clear the fractions:
[1 1 ½] = [2 2 1]
Negative directions have a
bar over the number
_
−1 = 1
e.g.,

Families of
crystallographically
equivalent directions, e.g.,
[100], [010], [001] are
written as <uvw>, or, in
this example, <100>
 HCP Crystallographic Directions
z
Algorithm
1. Vector repositioned (if necessary) to pass
through origin.
2. Read off projections in terms of unit
a2 cell dimensions a1, a2, a3, or c
3. Adjust to smallest integer values
- 4. Enclose in square brackets, no commas
a3
[uvtw] a
a1
2
a2 -a3
Adapted from Fig. 3.8(a), Callister 7e.
2

ex: ½, ½, -1, 0 => [ 1120 ] a3

a1
2
dashed red lines indicate
a1
projections onto a1 and a2 axes
HCP Crystallographic Directions
• Hexagonal Crystals
– 4 parameter Miller-Bravais lattice coordinates are
related to the direction indices (i.e., u'v'w') in the ‘3
space’ Bravais lattice as follows.
z

[ u 'v 'w ' ] → [ uvtw ]

1
u = (2 u ' - v ')
3
a2
1
v = (2 v ' - u ')
- 3
a3
t = - (u +v )
w = w'
a1

Fig. 3.8(a), Callister 7e.

Computing HCP Miller- Bravais Directional Indices
(an alternative way):

We confine ourselves to the bravais

parallelopiped in the hexagon: a1-
z a2-Z and determine: (u’,v’w’)
Here: [1 1 0] - so now apply the
models to create M-B Indices

a2
u= 1 ( 2u ' − v ' ) = 1 ( 2  1 − 1) = 1 →1
3 3 3

- v= 1 ( 2 v '− u ' ) = 1 ( 2  1 − 1) = 1 →1
a3
3 3 3

a1
t = − (u + v ) = − 1 ( 3
+ 1
3 ) = − 2 → −2
3
w = w' = 0

M-B Indices: [11 20]

Defining Crystallographic Planes
• Miller Indices: Reciprocals of the (three) axial
intercepts for a plane, cleared of fractions &
common multiples. All parallel planes have
same Miller indices.

• Algorithm (in cubic lattices this is direct)

1. Read off intercepts of plane with axes in
terms of a, b, c
2. Take reciprocals of intercepts
commas i.e., (hkl) → families {hkl}
Crystallographic Planes -- families
 Crystallographic Planes
z
example a b c
1. Intercepts 1 1  c
2. Reciprocals 1/1 1/1 1/
1 1 0
y
3. Miller Indices (110) a b
x
z
example a b c
1. Intercepts 1/2   c
2. Reciprocals 1/½ 1/ 1/
2 0 0
3. Miller Indices (200) y
a b
x
 Crystallographic Planes
z
example a b c c
1. Intercepts 1/2 1 3/4 •
2. Reciprocals 1/½ 1/1 1/¾
2 1 4/3 • y
•
a b
3. Miller Indices (634)
x

Family of Planes {hkl}

Ex: {100} = (100), (010), (001), (100), (010), (001)

Determine the Miller indices for the plane shown in the sketch

Intercepts a -b c/2
Intercept in terms of lattice parameters  -1 1/2
0 -1 2
Reciprocals N/A
(012)
 Crystallographic Planes (HCP)
• Inhexagonal unit cells the same idea is used
z

example a1 a2 a3 c
1. Intercepts 1  -1 1
2. Reciprocals 1 1/ -1 1
1 0 -1 1 a2

3. Miller-Bravais Indices (1011) a3

a1

Adapted from Fig. 3.8(a), Callister 7e.

Linear dan Planar Atomic Density
 Planar Density of (100) Iron
Solution: At T < 912C iron has the BCC structure.
2D repeat unit

(100) 4 3
a= R
3

Radius of iron R = 0.1241 nm

atoms
2D repeat unit 1
1 atoms atoms
19
Planar Density = = 2 = 12.1 nm2 = 1.2 x 10
area a2 4 3 m2
R
2D repeat unit 3
 Planar Density of (111) Iron
Solution (cont): (111) plane 1/2 atom centered on plane/ unit cell

2a atoms in plane
atoms above plane
atoms below plane

3
h= a
2

Area 2D Unit: ½ hb = ½*[(3/2)a][(2)a]=1/2(3)a2=8R2/(3)

atoms
2D repeat unit 3*1/6
atoms = atoms
Planar Density = = 7.0 0.70 x 1019
nm2 m2
area 8R 2
2D repeat unit 3
If the plane interesects
the origin, simply
translate the origin to an
equivalent location.

Families of equivalent
planes are denoted by
braces:
e.g., the (100), (010),
(001), etc. planes are
denoted {100}
Planes in HCP crystals are
numbered in the same way
e.g., the plane on the left intersects
a1=1, a2=0, a3=-1,_ and z=1, thus
the plane is (10 11)
 Crystal Directions

1
(111)
1

(110)

1
 Crystal Directions

(100)

(220)

1
1/2

1/2
So far, we have discussed the concept of crystal directions:

1
(111)
1

(110)

1
We want to say a few more things about this.

z
Consider this plane.

The intercepts are 0,0,,

y
which leads to 1,1,0 for
Miller indices.

What are the normals to

the plane?
x
 The intercepts are -1, 1, ,
which leads to
(1 10)
z
The normal direction is

y
− xˆ + yˆ → 1 10 

x
-1

-1
The intercepts are 1, -1, ,
which leads to
(1 1 0)
The normal direction is

 
xˆ − yˆ → 1 1 0
We can easily shift the planes by one lattice vector in x or y

x
-1

-1
 These are two different normals to the

1 10
same plane.
z

1 1 0
x
-1

-1
Directions have square brackets […]
Planes have parentheses (…)
 Now consider the following plane:

y 110
1 1 0
x
-1

-1
This direction lies in the original plane.
 Now consider the following plane:

y
001

x
-1

-1
This direction lies in the original plane.
 z

x
-1
001 111
-1

110
1 10  points into the page
 Crystal Directions

We want the NORMAL to the surface. So we take these intercepts

(in units of a), and invert them:

This inversion creates units

1 2   3 
 , ,1   2, ,1 of 1/cm
2 3   2 

Then we take the lowest common set of integers:

1 2   3  These “numbers” define a new

 , ,1   2, ,1  4,3,2 VECTOR in this “reciprocal
2 3   2  space”

These are the MILLER INDICES of the plane.

The NORMAL to the plane is the [4,3,2] direction, which is

normally written just [432]. (A negative number is indicated by a
bar over the top of the number.)
 Crystal Directions

[100]

These vectors are

normal to the planes,
but are defined in this
1 new space.

[220]

1
1/2

1/2
What is this new reciprocal space?
What use is Reciprocal Space?
An Introduction

a* x You
are
here
b*
 Reciprocal Lattice
K’: wavevector of refracted X ray

K: wavevector of Incident X ray

Real
lattice

Construction refraction occurs only when

DKK’-K=ng1+mg2
• The X-ray diffraction
pattern of a crystal is a
map of the reciprocal Diffraction
lattice. pattern or
• It is a Fourier transform of reciprocal
the lattice in real space lattice
• It is a representation of the
49
lattice in the K space
Reciprocal Lattice
Points

50
 Reciprocal lattice & K-Space
Lattice constant
1-D lattice a

Periodic potential wave function:

 (x ) =   n exp(in2x a )
n
 (x + a ) =   n exp(in2x a )  exp(i 2n ) =  (x )
n
Wave vector or reciprocal lattice vector:
G or g = 2n/a, n = 0, 1, 2, ….
K-space or reciprocal lattice:
First Brillouin Zone
G/2

0 2/a 4/a 6/a 51

 Reciprocal Lattice in 1D

a
Real lattice x

-/a /a
Reciprocal lattice

k
-6/a -4/a -2/a 0 2/a 4/a

The 1st Brillouin zone:

Weigner-Seitz primitive cell in the reciprocal lattice
52
Reciprocal Lattice of a 2D Lattice

Kittel pg. 38

53
Von Layer mengenalkan pendekatan baru terhadap difraksi
sinar-X, ia menganggap kristal terdiri atas atom identik yang
berada pada kisi T dan diasumsikan bahwa setiap atom dapat
meradiasikan radiasi yang datang, ke segala arah. Puncak yang
tajam hanya teramati pada arah dan panjang gelombang untuk
hamburan sinar-X dari semua titik kisi yang berinterferensi
positif.

Untuk mendapatkan kondidi interferensi yang konstruktif, maka dua

hamburan (gambar di atas) dipisah oleh vektor kisi T. Sinar-X datang dari
jarak tak terhingga sepanjang arah dengan panjang gelombang  dan
vektor gelombang
Dengan mendefinisikan vektor gelombang terhambur adalah
Dk = k '− k , keadaan difraksi dapat dituliskan sebagai:
Dk = G
G merupakan sebuah vektor dimana
G T = 2 m

Vektor G ini disebut dengan vektor kisi balik.

Vektor dalam kisi balik Ghkl (semacam vektor translasi T dalam
kisi langsung) dinyatakan sebagai berikut :

Ghkl = ha* + kb* + lc*

Calculating the reciprocal lattice

a2  a3
We construct the axis b1 = 2
a1  (a2  a3 )
vectors b1, b2 and b3 a3  a1
of the reciprocal b2 = 2
a1  (a2  a3 )
lattice using the
a1  a2
following formulas: b3 = 2
a1  (a2  a3 )
Face-Centered Cubic

a1 =
a
xˆ + yˆ  (2.7)
2

a z a2 =
a
yˆ + zˆ  (2.8)
a2 2
a3 a
zˆ + xˆ 
y

a1 a3 = (2.9)
x
2
Body-Centered Cubic

z
a1 =
a
xˆ + yˆ − zˆ  (2.4)
2

a2 =
a
− xˆ + yˆ + zˆ  (2.5)
2
a2
a3
y
a3 =
a
xˆ − yˆ + zˆ  (2.6)
2

a1
x
BCC primitive lattice vectors: FCC primitive lattice vectors:
a ( xˆ + yˆ )
1
a1 =
1
a ( xˆ + yˆ + zˆ ) a1 =
2 2
a2 = a ( yˆ + zˆ )
1
a2 = a (− xˆ + yˆ + zˆ )
1
2 2
a 3 = a ( xˆ − yˆ + zˆ )
1
a 3 = a ( zˆ + xˆ )
1
2 2
❑ Reciprocal Lattices to SC, FCC and BCC
Direct lattice Reciprocal lattice Volume
SC  a = ax
1  b1 = (2 / a )x
 
a 2 = ay b 2 = (2 / a )y (2 / a )3
 a = az  b = (2 / a )z
 3  3
FCC  a = 1 a(x + y )
1 2 b1 = 2 (− x + y − z )
 1 a (y + z )
 a
2  (x − y + z )
=
 2 2
a =
 2 a
b 2(2 / a )3
 a = 1 a (z + x ) b = 2 (x + y − z )
 3 2  3 a
BCC 
a1 = 12 a(x + y − z )  b1 = 2 (y + z )
  a
a 2 = 2 a(− x + y + z )
2  (x + z )
= 4(2 / a )3
1
 2 a
b
a = 1 a(x − y + z ) b = 2 (x + y )
 3 2  3 a

EEE539 Solid State Electronics

Zona Brillouin
Bagian pusat dari kisi balik merupakan sesuatu yang penting
dalam teori zat padat. Hal pertama tersebut adalah zona Brillouin.
Zona Brillouin pertama adalah volume terkecil yang mencakup
semua bidang dari kisi balik.
First brillion zone in a 2-D lattice
 Brillion Zones

BCC Brillion Zone FCC Brillion Zone

Brillion Zones are the same as Wigner-Seitz cells

in reciprocal space
Modul - I Struktur Kristal 76
Modul - I Struktur Kristal 77
Modul - I Struktur Kristal 79
Modul - I Struktur Kristal 80
Diamond yang menggiurkan

Modul - I Struktur Kristal 81

Susunan lapisan atom dalam struktur close-packed

Modul - I Struktur Kristal 82

Sodium Chloride fcc.
Each atom has six nearest neighbors,
with octahedral geometry.
Light blue = Na+ (Sodium ion)
Dark green = Cl− (Chloride ion)
Modul - I Struktur Kristal 83
WAVE DIFFRACTION AND THE RECIPROCAL LATTICE
Modul - II X-Ray Diffraction... 85
Modul - II X-Ray Diffraction... 86
Modul - II X-Ray Diffraction... 87
Modul - II X-Ray Diffraction... 88
2.3 X-RAY DIFFRACTION METHODES

Modul - II X-Ray Diffraction... 89

Modul - II X-Ray Diffraction... 90
Modul - II X-Ray Diffraction... 91