Lattice Plane and Miller Indices

Braggs Law
Braggs treatment of X-ray Diffraction

A plane of lattices is defined by three nonlinear lattice points.

Keep in mind that this plane must pass infinitive number of lattice points (by translation).

Assume that a plane pass three crystallographic axises at pa, qb and rc. Relate the ratio 1/p : 1/q: 1/r to the simplest ratio of three integral number h: k :l. The set of h,k,l named as Miller indices of the described plane, and write (hkl).

Meaning of Miller Indices

(hkl) is not referred a plane but a set of all identical parallel lattice planes. The inter-planar spacing (dhkl) is characterized for each (hkl) plane. The plane nearest to the origin cross three axises at a/h, b/k, c/l. All (hkl) planes are pass the origin, consequently, dhkl is equal to the distance from origin to the nearest plane in (hkl) family (cross three axises at a/h, b/k, c/l)

Meaning of Miller Indices

Consider plane parallel to c axis (hk0)
a Tranlsation (230) along a obtain the first set of planes Translation the first set of planes along b yields full family of (230)

(230)

Inter-planar Spacing (dhkl)

By mathematic calculation, it is proofed that dhkl is a function of h,k,l where unit cell parameters define the values of coefficients. The general expression for a triclinic crystal class is

Inter-planar Spacing (dhkl)

For monoclinic system For orthorhombic system

For etragonal system

For cubic system

For higher symmetric crystal class, this expression turn to be more simple.

Note: dhkl = ndnh nk nl for all crystal classes

Braggs Treatment
From the Laue equations we can explain the diffraction pattern, we can partially understand about position of diffracted beams. Unfortunately, the relation between Laue diffraction conditions and position of spots on an X-ray photograph. Based on a very early experiment, if a crystal is turned from one diffracting position to another though an angle , the diffracted ray will rotate an 2 angle. The , 2 relationship is something like the reflection of visible light from a mirror.

Braggs Treatment
Bragg consider that the crystal planes behave like mirrors, reflect the X-ray. The X-ray photograph we saw is the results of combination of reflected beam. Each spot is corresponding to combination of in phased beams which are reflected on each hkl (set of lattice) planes. Why did he not consider the combination of two beam reflected on different (hkl) planes? Because, they are not parallel so they do not met each other at detector. We can easily proof that:
All rays reflected from one plane are in phase

So we are only interested in the phased difference of two beams reflected on two adjacent planes in a set hkl planes

Braggs Law
The condition that tow reflected beams in phase is equal to integral number of wavelengths, = n 2dhkl sin = n (n is called order of reflection) Keep in mind that dhkl = ndnh nk nl 2(dhkl/n)sin = can be rewrite 2dnh nk nlsin= or other words, the nth reflection of dhkl is merged in the first order reflection of dnhnknl So, Braggs law is simply expressed

+ 2 = 90 (1 - 2)/2

cos[(1 - 2)/2] = sin( + 2)

d = A1A2. sin ( + 2)

2dhkl sin =

= 2A1A2. sin ( + 2).sin() = 2d . sin

What Braggs Law tell us?

If we know the unit cell parameters, we can calculate dhkl for all given hkl set, and then we will know the positions of their reflected spots All possible reflected rays position satisfy sin = /2dhkl Not every plane can give spot on X-ray photograph, only those have dhkl /2. The inter-angle between reflected ray and its incoming beam can very easily experimentally determined and equal to 2.

Refinement of Unit Cells Parameters

Bragg says If we know the unit cell parameters, then we will know the positions of their reflected spots. Of cause, we have never known unit cell parameters before doing an X-ray diffraction measurement. In fact, we can determine the inter-angle 2 between incident and reflected beams, and then calculate d spacing values, d = /2sin. By fitting all d spacing to set of hkl, (d is a function of h,k,l (integers) with unit cell parameters play as coefficients). The problem turn to the determination coefficients giving the best matching of all d values and hkl sets. The least square refinement done with computer will help us !

Equivalent Laue Conditions

Why we can use Bragg reflection model to treat the diffraction of X-ray by a crystal is the most basic question. The answer is Bragg model is exactly equivalent with Laue conditions of diffraction. It is very complicate to proof this statement but we can understand it in some circumstances. Lets call So and S are unit vectors of incident and reflected beams. (S-So) is normal to (hkl) We will proof that if S and So satisfy Laue condition, the vector (S-So) will normal to one lattice plane (hkl).

Equivalent Laue Conditions

And the d spacing of this (hkl) will satisfy the Bragg law. And so, if S and So satisfy Laue, they will agree with Bragg.

The projection of a/h + b/k + c/l on unit vector normal to (hkl) equal to 3 dhkl
a/h

= a/h + b/k + c/l

c/l b/k

Conclusions
Braggs treatment of X-ray diffraction is an oversimplification of a complicate process but give clear and accurate picture of directional feature of diffraction pattern. It provide a valuable mean of interpreting positions of spots on X-ray photograph. Until now, it help us understand that the position of X-ray image depends on the unit cell of a crystal. Two different crystal having the same unit cell they should give the same diffraction pattern. This is right?