Four's Stage Project:
Submitted to the Sulaimani University - College of Science - Department of Physics
Supervised by Dr. Omed Ghareb Abdullah

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Four's Stage Project:
Submitted to the Sulaimani University - College of Science - Department of Physics
Supervised by Dr. Omed Ghareb Abdullah

Attribution Non-Commercial (BY-NC)

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Sulaimani University

College of Science

Physics Department

Reciprocal Lattices

Simulation using Matlab

Prepared by

Bnar Jamal Hsaen

Hanar Kamal Rashed

Kizhan Nury Hama Sur

Supervised by

Dr. Omed Gh. Abdullah

2008 – 2009

{…But say: oh My Lord! Advance me in knowledge}

(Surat Taha:14)

- Our Department.

2

Acknowledgements

supervisor Dr. Omed Gh. Abdullah, for continues help and guidance

throughout this work. We are also indebted to Mr. Yadgar Abdullah for

providing us with sources and his encouragement during writing this research

paper.

the University of Sulaimani, for giving us an opportunity to carry out this

work. We wish to extend my sincere thanks to all teachers’ staff who taught

us along our study.

providing us with references.

Finally thanks and love to our family for their patience and supporting

during our study.

2009

3

Contents

Chapter One: Crystal Structure

1.1 Introduction

1.2 Crystal structure

1.3 Classification of crystal by symmetry

1.4 The bravais lattices

1.5 Three dimension crystal lattice image

1.5.1 Simple lattices and their unit cell

1.5.2 Closest packing

1.5.3 Holes (interstices)in closest packing arrays

1.5.4 Simple crystal structures

2.1 Introduction

2.2 Bragg’s diffraction law

2.3 Experimentation diffraction method

2.3.1 The Laue method

2.3.2 The rotation method

2.3.3 X-Ray powder diffraction

2.3.4 Electrons or neutron diffraction

2.4 Reciprocal lattice

2.5 Diffraction in reciprocal space

2.6 Fourier analysis

2.7 Fourier series

2.8 Exponential Fourier series

3.1 Introduction

3.2 Reciprocal lattice to SCC lattice

3.3 Reciprocal lattice to BCC lattice

3.4 Reciprocal lattice to FCC lattice

3.5 Conclusion

References.

Appendix

4

Abstract

The diffraction of X-ray is a method for structural analysis of an

unknown crystal. These beams are diffracted by the unknown structure and

can interfere with one another. If they are in phase, they amplify each other

and cause an increased intensity. If they are out in phase, then on average they

cancel each other out, and the intensity becomes zero.

The reciprocal relationship seen in the Bragg equation, together with the

associated geometrical conditions, leads to a mathematical construction called

the reciprocal lattice, which provides an elegant and convenient basis for

calculations involving diffraction geometry.

From a particular lattice structure built up from given types of atoms the

diffraction intensities can be calculated, by a combination of the Fourier series

for the lattice and a Fourier transform of individual atoms. By this techniques

the reciprocal lattices are produce, which gives the amplitude of each

scattered intensity for the wave vector.

In this project, the authors show how the Fast Fourier Transformation

may be used to simulate the X-ray diffraction from different crystal structures,

for this reason, the reciprocal lattices of well known: simple cubic, body

center, and face center crystal structures were examined.

The result shows that the reciprocal lattices of a simple cubic Bravais

lattice have a cubic primitive cell, while the reciprocal lattice for a Face-

centered cubic lattice is a Body-centered cubic lattice, and the reciprocal

lattice for Body-centered cubic lattice is a Face-centered cubic lattice.

A good agreements between the theoretical and present results indicate

that this technique can be used to simulate the more complex crystal

structures. For more reliability simulation the Gaussian function could be

used to express the atoms instead of the circles which was established in

present work.

5

Chapter One

Crystal Structure

1.1 Introduction:

Solids can be classified in to three categories according to its structure;

amorphous, crystal, and polycrystal. The first type an amorphous solid is a

solid in which there is no long-range order of the positions of the atoms. Most

classes of solid materials can be found or prepared in an amorphous form. For

instance, common window glass is an amorphous ceramic, many polymers

(such as polystyrene) are amorphous, and even foods such as cotton candy are

amorphous solids.

In materials science, a crystal may be defined as a solid composed of

atoms, molecules, or ions are arranged in an orderly repeating pattern

extending in all three spatial dimensions; while the polycrystalline materials

are solids that are composed of many crystallites of varying size and

orientation. The variation in direction can be random (called random texture)

or directed, possibly due to growth and processing conditions. Fiber texture is

an example of the latter.

Almost all common metals, and many ceramics are polycrystalline. The

crystallites are often referred to as grains; however, powder grains are a

different context. Powder grains can themselves be composed of smaller

polycrystalline grains.

Polycrystalline is the structure of a solid material that, when cooled,

form crystallite grains at different points within it. Where these crystallite

grains meet is known as grain boundaries.

6

1.2 Crystal structure:

In mineralogy and crystallography, a crystal structure is a unique

arrangement of atoms in a crystal. A crystal structure is composed of a motif,

a set of atoms arranged in a particular way. Motifs are located upon the points

of a lattice, which is an array of points repeating periodically in three

dimensions. The points can be thought of as forming identical tiny boxes,

called unit cells, that fill the space of the lattice. The lengths of the edges of a

unit cell and the angles between them are called the lattice parameters.

The crystal structure of a material or the arrangement of atoms in a

crystal structure can be described in terms of its unit cell. The unit cell is a

tiny box containing one or more motifs, a spatial arrangement of atoms. The

unit cells stacked in three-dimensional space describe the bulk arrangement of

atoms of the crystal. The crystal structure has a three dimensional shape. The

unit cell is given by its lattice parameters, the length of the cell edges and the

angles between them, while the positions of the atoms inside the unit cell are

described by the set of atomic positions (xi,yi,zi) measured from a lattice

point.

Although there are an infinite number of ways to specify a unit cell, for

each crystal structure there is a conventional unit cell, which is chosen to

display the full symmetry of the crystal [see figure (1.1)]. However, the

conventional unit cell is not always the smallest possible choice. A primitive

unit cell of a particular crystal structure is the smallest possible volume one

can construct with the arrangement of atoms in the crystal such that, when

stacked, completely fills the space. This primitive unit cell will not always

display all the symmetries inherent in the crystal. A Wigner-Seitz cell is a

particular kind of primitive cell which has the same symmetry as the lattice.

In a unit cell each atom has an identical environment when stacked in 3

dimensional space. In a primitive cell, each atom may not have the same

environment. Unit cell definition using parallelepiped with lengths a, b, c and

angles between the sides given by α,β,γ.

7

1): The uniite cell of the crystaal structuree.

Fig (1.1)

1.3 Classifica

C ation of crrystals byy symmetrry:

The definning propperty of a crystal

c is its

i inherennt symmettry, by wh

hich we

meaan that unnder certaain operaations' thee crystal remains unchangeed. For

exam

mple, rotaating the crrystal 1800 degrees about

a a ceertain axis may resu

ult in an

atom

mic configguration which

w is identical to the orriginal configuratio

on. The

crysstal is thenn said to have

h a twofold rotaational sym

mmetry abbout this axis.

a In

addiition to rootational syymmetries like thiss, a crystal may havve symmeetries in

the form

f of mirror

m plannes and traanslational symmetrries, and aalso the so

o-called

com

mpound symmetrie

s es which are a combinattion of translatio

on and

rotattion/mirroor symmettries. A fuull classificcation of a crystal iis achieved

d when

all of

o these inhherent sym

mmetries of

o the crysstal are ideentified.

The crystal system

ms are a grouping

g of

o crystal structures

s according

g to the

axiaal system used

u to describe thheir latticee. Each crrystal systtem consissts of a

set of

o three axes

a in a particularr geometrrical arranngement. There aree seven

uniqque crystaal systemss. The simplest an

nd most symmetricc, the cub

bic (or

isom

metric) sysstem, the other

o six systems,

s in

n order off decreasinng symmeetry, are

hexaagonal, tettragonal, rhombohe

r edral (also

o known as

a trigonall), orthorh

hombic,

monnoclinic and

a triclinnic. Somee crystallo

ographerss considerr the hex

xagonal

crysstal system

m not to be its ow

wn crystal system, but insteaad a part of the

trigoonal crystaal system.

8

1.4 The Bravais lattices:

When the crystal systems are combined with the various possible lattice

centerings, we arrive at the Bravais lattices. They describe the geometric

arrangement of the lattice points, and thereby the translational symmetry of

the crystal. In three dimensions, there are 14 unique Bravais lattices which are

distinct from one another in the translational symmetry they contain. All

crystalline materials recognized until now fit in one of these arrangements.

The fourteen three-dimensional lattices, classified by crystal system, are

shown in figure (1.2). The Bravais lattices are sometimes referred to as space

lattices.

The crystal structure consists of the same group of atoms, the basis,

positioned around each and every lattice point. This group of atoms therefore

repeats indefinitely in three dimensions according to the arrangement of one

of the 14 Bravais lattices. The characteristic rotation and mirror symmetries of

the group of atoms, or unit cell, is described by its crystallographic point

group.

9

Th

he 7 Crystal syystems The 14 Bravaais Lattices:

tricclinic

simple base-centeered

moonoclinic

ortthorhombic

hexxagonal

rhoombohedral

simple body-centtered

tetrragonal

cub

bic

Fig.((1.2): The 14

1 Bravais lattices in three dimeension.

10

There are seven crystal systems:

1. Triclinic, all cases not satisfying the requirements of any other system.

There is no necessary symmetry other than translational symmetry,

although inversion is possible.

2. Monoclinic, requires either 1 twofold axis of rotation or 1 mirror plane.

3. Orthorhombic, requires either 3 twofold axes of rotation or 1 twofold axis

of rotation and two mirror planes.

4. Tetragonal, requires 1 fourfold axis of rotation.

5. Rhombohedral, also called trigonal, requires 1 threefold axis of rotation.

6. Hexagonal, requires 1 six fold axis of rotation.

7. Cubic or Isometric, requires 4 threefold axes of rotation.

systems, the seven crystal systems make up fourteen Bravais lattice types in

three dimensions.

Number of Restriction on

System Lattice Symbol

Lattices crystal cell angle

P or sc, I or bcc,F or a=b=c

Cubic 3

fcc α =β =γ=90°

a=b≠c

Tetragonal 2 P, I

α=β =γ=90°

a≠b≠ c

Orthorhombic 4 P, C, I, F

α=β =γ=90°

a≠b≠ c

Monoclinic 2 F, C

α=β=90 °≠β

a≠b≠ c

Triclinic 1 P

α≠β≠γ

a=b=c

Trigonal 1 R

α=β =γ <120° ,≠90°

a=b≠c

Hexagonal 1 P α =β =90°

γ=120°

11

1.5 Three

T Dim

mension Crystal

C L

Lattice Im

mages:

1.5.11 Simple lattices an

nd their unit

u cell:

Simple Cubic

C C) - There is one hosst atom (laattice poinnt) at each

(SC h corner

bed by threee edge lenngths a = b = c =

of a cubic uniit cell. Thee unit cell is describ

2r (rr is the host atom raadius), andd the anglees betweenn the edgees, alpha = beta =

gam

mma = 90 degrees as shownn in figuree (1.3). There

T is oone atom wholly

hich there are host atoms (orr lattice

insidde the cubbe (Z = 1). Unit ceells in wh

poinnts) only at a called primitive..

a the eightt corners are

F (1.3): The

Fig T Crystaal structurre of Simpple Cubic ((SC).

C) - Theree is one hoost atom aat each co

orner of

the cubic unitt cell and one atom

m in the ceell center.. Each atoom touchees eight

otheer host atooms along the body diagonal of the cubbe (a = 2..3094r, Z = 2) as

show

wn in figuure (1.4).

Fig (11.4): The Crystal strructure off Body Cennter Cubicc (BCC).

i one hosst atom at each corn

ner, one

hostt atom in each

e face,, and the host

h atomss touch aloong the faace diagon

nal (a =

12

2.82284r, Z = 4) as shown in fiigure (1.5

5). This laattice is ""closest paacked",

m amountt of space in this

becaause spherres of equual size occcupy the maximum

arranngment (774.05%); since

s this closest paacking is based

b on a cubic array, it is

calleed "cubic closest paacking": CCP

C = FCC

C.

C struucture of Face

F Centtered Cubbic (FCC).

desccribe the FCC

F mbohedron, with a = b = c = 2r, and

lattice. The celll is a rhom

alphha = beta = gammaa = 60 deggrees, as shown

s in figure (1..6). [A cu

ube is a

rhom

mbohedronn with alppha = beta = gammaa = 90 deggrees!]

C C

Cubic (FCC

C).

Simple Hexagonal

H l (SH) - Spheres

S off equal sizee are most densely packed

(witth the leasst amount of emptyy space) in

n a plane when

w eachh sphere touches

t

six other sphheres arrannged in thhe form of

o a reguular hexaggon. When

n these

hexaagonally closest packed plaanes (the plane thhrough thee centers of all

spheeres) are stacked

s dirrectly on top of onee another,, a simple hexagonaal array

13

resuults; this iss not, how

wever, a thhree-dimen

nsional cloosest packked arrang

gement.

The unit cell, outlined in black, is compossed of onee atom at each corn

ner of a

prim

mitive unitt cell (Z = 1), the eddges of which

w are: a = b = c = 2r, wheere cell

edgees a and b lie in the ne with anngle a-b = gamma = 120

t hexaggonal plan

degrrees, and edge

e g distance, as shownn in figure (1.7).

c is the verticaal stacking

s of

o Simple Hexagona

H al (SH).

Hexagonnal Closest Packing (HCP) - To mensional closest

T form a three-dim

packked structuure, the hexagonal

h closest packed plaanes must be stackeed such

that atoms inn successiive planes nestle in

i the triangular ""grooves" of the

precceeding plane. Notee that theree are six of

o these "ggrooves" ssurroundin

ng each

atom

m in the heexagonal plane,

p butt only threee of them

m can be ccovered by

y atoms

in thhe adjacennt plane. The

T first plane

p is laabeled "A

A" and thee second plane

p is

a the peerpendicuular interpllanar spaccing betweeen plane A and

labeeled "B", and

planne B is 1..633r (com

mpared too 2.000r for

f simplee hexagonnal). If th

he third

planne is againn in the "A

A" orientattion and succeeding

s g planes aare stacked

d in the

repeeating patttern ABABA... = (A

AB), the resulting

r c

closest paacked struccture is

HCP

P, see figuure (1.8).

14

F (1.8): The Crysstal Structuure of Hexxagonal Closest

Fig C Paccking (HC

CP).

h atom in an HC

CP lattice iis surroun

nded by

and touches 12 nearest neighborss, each at a distance of 2r: sixx are in thee planar

hexaagonal arrray (B layeer), and siix (three in

n the A laayer abovee and threee in the

A laayer below

w) form a trigonal

t nd the cenntral atom,, see figure (1.9).

prrism aroun

Fig bors in HC

CP Structuure.

P) - If the atoms in the third llayer lie over

o the

threee groovess in the A layer whhich were not coverred by thee atoms in

n the B

m either A or B and is labeled "C". If

layeer, then thee third layyer is diffeerent from

a foourth layeer then reppeats the A layer orientatioon, and suucceeding

g layers

BCABCA... = (AB

repeeat the paattern AB BC), the resulting closest packed

struccture is CCP

C = FCC

C, as show ure (1.10). Again, thhe perpen

wn in figu ndicular

spaccing betweeen any tw

wo successsive layerss is 1.633rr.

15

Fig (1.110): The Crystal

C Struucture of Cubic Cloosest Packking (CCP)

P).

h atom

m in a CCP

P lattice iis surroun

nded by

and touches 12 nearest neighborss, each at a distance of 2r: sixx are in thee planar

hexaagonal (B) plane, and

a six (thhree in thee C layer above annd three in

n the A

layeer below) form

f a triggonal anti--prism (also knownn as a distoorted octah

hedron)

arouund the cenntral atom

m, see figurre (1.11).

Fig CP Structture.

Rhombohedral (R

R) lattice - If, in

n the (A

ABC) layeered latticce, the

interrplanar sppacing is not

n the closest packeed value (1.633r), thhen the prrimitive

c is a rhhomboheddron with a = b = c <> 2r annd alpha = beta =

(Z = 1) unit cell

mma <> 60 degrees, as shhown in figure (11.12). Thhe non-prrimitive

gam

hexaagonal uniit cell (Z = 3).may also

a be cho

osen.

16

Fig (11.12): Thee Crystal Structure

S of

o Rhomboohedral (R

R) lattice.

o way to producee a repeat pattern

(cryystal latticee) in two layers off hexagonally closeest packedd planes: (AB)

( =

P. Likewise, there is only onne way to

HCP o producee a repeat pattern in three

layeers of hexaagonally closest paccked planees: (ABC) = CCP, seee figure (1.13).

(

acked.

4-layer repeats

r - Howeverr, there arre two ways

w to prroduce a closest

BAC) and (ABCB), as shownn in figure (1.14).

packked latticee in four laayers: (AB

By extension,

e , there are increasinng numberrs of ways to producce closest packed

latticces in fivve layers, six layeers, etc., up

u to andd includinng non-rep

peating

randdom stacking. Thus, there aree many clo

osest (andd pseudo-cclosest) paackings

in naatural andd artificial materials.

17

Fig (1.144): The reppeat patterrn of 4-layyer hexagoonally cloosest packeed.

wo successive plannes in a closest

Tetraheddral Hole - Considder any tw

packked latticee. One attom in thhe A layeer nestles in the trriangular groove

form

med by thrree adjacennt atoms in

i the B laayer, and the

t four attoms touch

h along

the edges

e (of length 2r)) of a reguular tetrah

hedron; thee center oof the tetraahedron

is a cavity callled the Teetrahedrall (or Td) hole;

h a gueest sphere will just fill this

caviity (and toouch the four host spheres) if its raddius is 0.22247r, seee figure

(1.15).

ms in the B layer

toucch three attoms in thhe A layer such that a trigonall antiprism

matic poly

yhedron

(a regular octahedron) is formeed; the ceenter of thhe octahedron is a cavity

calleed the Octtahedral (or Oh) hole, see fig

gure (1.16)). A guestt sphere will

w just

18

fill this

t cavityy (and toucch the six host spherres) if its radius

r is 00.4142r. Itt can be

show

wn that thhere are twice

t as many

m Td as Oh holles in anyy closest packed

bilayyer.

S s:

CsCl Strructure - Each ionn resides on a sepaarate, inteerpenetratiing SC

latticce such thhat the catiion is in thhe center of

o the anioon unit cell and visaa versa,

see figure

f (1.117). The tw

wo lattices have thee same uniit cell dim

mension.

Fig (1.17):

( Thee Crystal Structure

S of CsCl.

o a separrate, interppenetratin

ng FCC

latticce. The tw

wo latticess have the same unit cell dimension, ass shown in

n figure

(1.18).

19

Fig (1.18):

(1 Thee Crystal Structure

S of NaCl.

de structurre may alsso be view

wed as a

CCP

P lattice of

o anions (Z

( = 4), with

w smalleer cations occupyinng all Oh cavities

c

(Z = 4), see fiigure (1.199).

ucture of Halite

H lattees.

m ffluorite (ccalcium

fluoride) mayy be vieweed as a CC

CP lattice of cationss (Z = 4), with the smaller

anioon occupyiing all of the Td holes (Z = 8),

8 see figuure (1.20)). The Td cavities

c

residde on a SC

C lattice which

w is haalf the dim

mension off the CCP lattice.

C Sttructure off Fluorite..

20

Zinc Bleende Struccture - Thee structuree of cubicc ZnS (minneral nam

me "zinc

CP lattice of anionss (Z = 4), with the smaller

blennde") mayy be vieweed as a CC

catioons occuppying everry other Td hole (Z a shown in figure (1.21).

Z = 4), as

[Notte: the othher ZnS mineral,

m w

wurtzite, caan be desccribed as a HCP laattice of

anioons with caations in every

e otheer Td hole.]

ucture of Zinc

Z Blendde.

o cations in zinc bblende is a FCC

latticce of the same dim a the aniion latticee, so the structure can be

mension as

desccribed as interpenetr

i rating FCC lattices of the sam

me unit ceell dimenssion, as

wn in figuure (1.22). Note thaat the only

show y differennce betweeen the hallite and

zincc blende structures

s is a simpple shift in

n relative position of the tw

wo FCC

latticces.

i rating FC

CC latticess.

21

Chapter Two

X-ray Diffraction and Crystal Structure

2.1 Introduction:

Wilhelm Röntgen discovered X-rays in 1895. Seventeen years later, Max

von Laue suggested that they might be diffracted when passed through a

crystal, for by then he had realized that their wavelengths are comparable to

the separation of lattice planes. This suggestion was confirmed almost

immediately by Walter Friedric and Paul Knipping and has grown since then

into a technique of extraordinary power. The bulk of this section will deal

with the determination of structures using X-ray diffraction. The

mathematical procedures necessary for the determination of structure from X-

ray diffraction data are enormously complex, but such is the degree of

integration of computers into the experimental apparatus that the technique is

almost fully automated, even for large molecules and complex solids. The

analysis is aided by molecular modelling techniques, which can guide the

investigation towards a plausible structure.

X-rays are typically generated by bombarding a metal with high-energy

electrons. The electrons decelerate as they plunge into the metal and generate

radiation with a continuous range of wavelengths called Bremsstrahlung.

Superimposed on the continuum are a few high-intensity, sharp peaks. These

peaks arise from collisions of the incoming electrons with the electrons in the

inner shells of the atoms. A collision expels an electron from an inner shell,

and an electron of higher energy drops into the vacancy, emitting the excess

energy as an X-ray photon. If the electron falls into a K shell (a shell with n =

1), the X-rays are classified as K-radiation, and similarly for transitions into

the L (n = 2) and M (n = 3) shells. Strong, distinct lines are labelled Kα, Kβ,

and so on.

22

Von Laue’s original method consisted of passing a broad-band beam of

X-rays into a single crystal, and recording the diffraction pattern

photographically. The idea behind the approach was that a crystal might not

be suitably orientated to act as a diffraction grating for a single wavelength

but, whatever its orientation, diffraction would be achieved for at least one of

the wavelengths if a range of wavelengths was used.

The Bragg's law is the result of experiments into the diffraction of X-

rays or neutrons off crystal surfaces at certain angles, derived by physicist Sir

William Lawrence Bragg in 1912 and first presented on 1912-11-11 to the

Cambridge Philosophical Society. Although simple, Bragg's law confirmed

the existence of real particles at the atomic scale, as well as providing a

powerful new tool for studying crystals in the form of X-ray and neutron

diffraction. William Lawrence Bragg and his father, Sir William Henry

Bragg, were awarded the Nobel Prize in physics in 1915 for their work in

determining crystal structures beginning with NaCl, ZnS, and diamond.

When X-rays hit an atom, they make the electronic cloud move as does

any electromagnetic wave. The movement of these charges re-radiates waves

with the same frequency (blurred slightly due to a variety of effects); this

phenomenon is known as the Rayleigh scattering (or elastic scattering). The

scattered waves can themselves be scattered but this secondary scattering is

assumed to be negligible [see Figure(2.1)]. A similar process occurs upon

scattering neutron waves from the nuclei or by a coherent spin interaction

with an unpaired electron. These re-emitted wave fields interfere with each

other either constructively or destructively (overlapping waves either add

together to produce stronger peaks or subtract from each other to some

degree), producing a diffraction pattern on a detector or film. The resulting

wave interference pattern is the basis of diffraction analysis. Both neutron and

23

X-ray wavelengths are comparable with inter-atomic distances (~150 pm) and

thus are an excellent probe for this length scale.

as shown in Figure (2.2); this condition can be expressed by Bragg's law:

2 sin (2.1)

where

• n is an integer determined by the order given,

• λ is the wavelength of x-rays, and moving electrons, protons and

neutrons,

• d is the spacing between the planes in the atomic lattice, and

• θ is the angle between the incident ray and the scattering planes

plane as a reflecting the incident radiation. Constructive interference (a

‘reflection’) occurs when difference in phase is equal to an integer number

of wavelengths.

According to the 2θ deviation, the phase shift causes constructive (left figure)

or destructive (right figure) interferences. Note that moving particles,

including electrons, protons and neutrons, have an associated De Broglie

wavelength.

24

2.3 Experimentation diffraction method:

A large range of laboratory equipment is available for X-ray diffraction

and spectroscopy, and the International Union of Crystallography has

published a useful, which shows what apparatus and supplies are available

and where to find them. A laboratory manual by Azaroff and Donahue

describes twenty-one experiments in X-ray crystallography.

This section deals with some experimental methods to find crystal

structure by X-ray diffraction.

Diffraction patterns from a single crystal are produced using a beam of

white, X-ray radiation. The range of wavelengths in the white X-ray radiation

assures that diffracting conditions will be met. The Laue method is mainly

used to determine the orientation of large single crystals. White radiation is

reflected from, or transmitted through, a fixed crystal.

The diffracted beams form arrays of spots, that lie on curves on the film.

The Bragg angle is fixed for every set of planes in the crystal. Each set of

planes picks out and diffracts the particular wavelength from the white

radiation that satisfies the Bragg’s law for the values of d and involved.

Each curve therefore corresponds to a different wavelength. The spots lying

on any one curve are reflections from planes belonging to one zone. Laue

reflections from planes of the same zone all lie on the surface of an imaginary

cone whose axis is the zone axis.

There are two practical variants of the Laue method, the back-reflection

and the transmission Laue method:

1- Back-reflection Laue:

In the back-reflection method, the film is placed between the X-ray

source and the crystal. The beams which are diffracted in a backward

direction are recorded. One side of the cone of Laue reflections is defined by

25

the transmitted beam. The film intersects the cone, with the diffraction spots

generally lying on an hyperbola, as shown in Figure (2.3).

2- Transmission Laue:

In the transmission Laue method, the film is placed behind the crystal to

record beams which are transmitted through the crystal. One side of the cone

of Laue reflections is defined by the transmitted beam. The film intersects the

cone, with the diffraction spots generally lying on an ellipse, as illustrated in

Figure (2.4).

The crystal orientation is determined from the position of the spots. Each

spot can be indexed, i.e. attributed to a particular plane, using special charts.

26

The Greninger chart is used for back-reflection patterns and the Leonhardt

chart for transmission patterns.

The Laue technique can also be used to assess crystal perfection from the

size and shape of the spots. If the crystal has been bent or twisted in anyway,

the spots become distorted and smeared out.

In the rotation method the Bragg condition for each reflection is satisfied

for monochromatic radiation by rotating the sample crystal. Each lattice plane

is brought in turn into the diffraction condition for a short period of time as

the crystal rotates. An equivalent description is to imagine reciprocal lattice

points traversing the Ewald sphere as the lattice rotates. This may be

visualised with the aid of Figure (2.5). The method is utilized in determining

the structure of unknown materials and to provide an unequivocal

determination of unit cell dimensions.

Ewald sphere sweeps through reciprocal lattice points bringing them

into the diffraction condition.

27

The Ewald sphere of radius 1/ is shown in two positions with respect

to the reciprocal lattice after a rotation about the axis O which is normal to the

paper. The shaded region represents that part of reciprocal space which cuts

the sphere as it rotates. (In fact the Ewald sphere is fixed and the reciprocal

lattice rotates but for simplicity the figure has been drawn in the opposite

fashion; the two situations are however equivalent). It is seen that there is a

specific region of reciprocal space which is missed by the Ewald sphere as it

rotates. This is called the blind region. Any reflections which are not collected

due to being in the blind region can be collected by re-orienting the sample

crystal so that they enter the region of space traversed by the Ewald sphere.

Alternatively the presence of symmetry elements in the crystal may imply that

symmetry equivalent reflections of those lost in the blind region may be

observed elsewhere in reciprocal space where they do cut the Ewald sphere.

Powder diffraction is a scientific technique using X-ray, neutron, or

electron diffraction on powder or microcrystalline samples for structural

characterization of materials. A powder or polycrystalline sample is irradiated

with a beam of X-rays and the resulting powder diffraction pattern is recorded

with a detector - photographic film, image plate, etc. The powder method is

the most widely applied technique in the field of X-ray diffraction

analysis for the identification of phases or compounds and the measurement

of lattice spacing. A Powder Diffraction File exists with over a hundred

thousand characteristic diffraction patterns ("fingerprints") for elements,

alloys, minerals and organic compounds.

Ideally, every possible crystalline orientation is represented equally in a

powdered sample. The resulting orientational averaging causes the three

dimensional reciprocal space that is studied in single crystal diffraction to be

projected onto a single dimension. The three dimensional space can be

described with (reciprocal) axes x*, y* and z* or alternatively in spherical

28

coorrdinates q,, φ*, χ*. Inn powder diffractio

on intensityy is homoogeneous over

o φ*

and χ* and onnly q remains as ann importan

nt measuraable quanttity, as sh

hown in

Figuure (2.6). In practiice, it is sometimees necesssary to rootate the sample

orienntation to eliminatee the effectts of textu

uring and achieve

a truue random

mness.

Figg.(2.6): Tw

wo-dimenssional pow

wder diffra

action setuup with flaat plate deetector.

When thhe scattereed radiatiion is colllected onn a flat pllate detecctor the

rotattional aveeraging leads to sm

mooth diffr

fraction rinngs arounnd the beaam axis

ratheer than thhe discretee Laue spoots as obsserved forr single crrystal diffrraction.

The angle bettween thee beam axxis and thee ring is called

c the scattering

g angle

and in X-rayy crystalloography always

a deenoted ass 2θ. In aaccordancce with

Braggg's law, each

e ring corresponnds to a particular

p r

reciprocal

l lattice veector G

in thhe sample crystal. This

T leads to

t the defiinition of the scatterring vecto

or as:

2 sin 4 sin / (2.2)

(

Powder diffractioon data arre usually

y presenteed as a ddiffractog

gram in

whicch the difffracted inntensity I is shown as functioon either of the scaattering

anglle 2θ or ass a functioon of the scattering

s vector q. The latterr variable has the

advaantage thaat the difffractogram

m no lon

nger depeends on tthe value of the

wavvelength λ.

λ To faciilitate com

mparabilitty of dataa obtained with diifferent

wavvelengths the

t use off q is thereefore recom

mmended and gainiing accepttability.

An instrumen

i nt dedicateed to perfoorm powd

der measurrements iss called a powder

p

diffrractometerr.

Relative to other methods of analy

ysis, powdder diffracction allo

ows for

rapidd, non-desstructive analysis

a of multi-co

omponent mixtures without th

he need

for extensive

e sample preparation

p n. Identification is performedd by comp

parison

29

of the diffraction pattern to a known standard or to a database such as the

International Centre for Diffraction or the Cambridge Structural Database

(CSD). Advances in hardware and software, particularly improved optics and

fast detectors, have dramatically improved the analytical capability of the

technique, especially relative to the speed of the analysis. The fundamental

physics upon which the technique is based provides high precision and

accuracy in the measurement of interplanar spacings, sometimes to fractions

of an Ångström. The ability to analyze multiphase materials also allows

analysis of how materials interact in a particular matrix.

Because it is relatively easy to use electrons or neutrons having

wavelengths smaller than a nanometre, electrons and neutrons may be used to

study crystal structure in a manner very similar to X-ray diffraction. Electrons

do not penetrate as deeply into matter as X-rays, hence electron diffraction

reveals structure near the surface; neutrons do penetrate easily and have an

advantage that they possess an intrinsic magnetic moment that causes them to

interact differently with atoms having different alignments of their magnetic

moments.

In crystallography, the reciprocal lattice of a Bravais lattice is the set of

all vectors K such that

·

1 (2.3)

for all lattice point position vectors R. This reciprocal lattice is itself a

Bravais lattice, and the reciprocal of the reciprocal lattice is the original

lattice. For an infinite three dimensional lattice, defined by its primitive

vectors ( , , ), its reciprocal lattice can be determined by generating its

three reciprocal primitive vectors, through the formulae

2 (2.4)

·

30

2 (2.5)

·

2 (2.6)

·

formulae above can be rewritten using matrix inversion:

2 (2.7)

This method appeals to the definition, and allows generalization to

arbitrary dimensions. Curiously, the cross product formula dominates

introductory materials on crystallography.

The above definition is called the "physics" definition, as the factor of 2π

comes naturally from the study of periodic structures. An equivalent

definition, the "crystallographer's" definition, comes from defining the

·

reciprocal lattice to be 1 which changes the definitions of the

reciprocal lattice vectors to be

(2.8)

·

and so on for the other vectors. The crystallographer's definition has the

advantage that the definition of is just the reciprocal magnitude of in the

direction of , dropping the factor of 2π. This can simplify certain

mathematical manipulations, and expresses reciprocal lattice dimensions in

units of spatial frequency. It is a matter of taste which definition of the lattice

is used, as long as the two are not mixed.

Each point (hkl) in the reciprocal lattice corresponds to a set of lattice

planes (hkl) in the real space lattice. The direction of the reciprocal lattice

vector corresponds to the normal to the real space planes, and the magnitude

of the reciprocal lattice vector is equal to the reciprocal of the interplanar

spacing of the real space planes.

The reciprocal lattice plays a fundamental role in most analytic studies of

periodic structures, particularly in the theory of diffraction. For Bragg

reflections in neutron and X-ray diffraction, the momentum difference

between incoming and diffracted X-rays of a crystal is a reciprocal lattice

31

vecttor. The diffraction

d n pattern of a crysstal can be

b used tto determiine the

recipprocal vecctors of thhe lattice. Using thiis process, one can infer the atomic

arranngement of

o a crystaal.

• Vector algebra

a is very convvenient fo

or describiing otherw

wise comp

plicated

diffractioon problem

ms

• The recipprocal latttice offerss a simple approachh to handliing diffracction in

terms of vectors

• Use of thhe reciproocal latticee permits the

t analyssis of diffr

fraction prroblems

that cannnot be acceessed by Bragg’s

B Laaw.

• The recipprocal latttice is impportant in all phasess of solid state physics, so

an underrstanding of

o this conncept is usseful in annd of itselff

2.5 Diffractio

D on in recip

procal space:

Definingg that the diffractionn vector G,

G where G = k-k0. The difffraction

condditions in reciprocaal space are ∆ , this means thhat the su

ufficient

conddition to diffraction

d as shownn in Figuree (2.7) wass:

|∆ | = 4p(sinq)/l

4 = |Ghkl| = 2p/d

2 hkl (2.9)

(

Figg.(2.7): Diffraction

D in reciproocal spacee.

scatttering ampplitude (sttructure faactor) is deetermined by:

n r r

∑

iG .r j

S k = fie

j=1

(2.10)

(

32

where fj is atomic scattering factor (form factor). The usual form of this result

r r r r

r j = u j a + v jb + w jc

(2.11)

Then, for the reflection labeled by u , v , w (i.e. Reciprocal lattice

vector), we have:

rr

G.rj = 2π ⎡⎣u j h + v j + w j l ⎤⎦

(2.12)

n

( )

∑

2π i u j h + v j k + w jl

SG = fie

j =1

(2.13)

Where n is a number of atom in unit cell, and ujvj wj was position of each

atom in the unit cell.

In mathematics, Fourier analysis is a subject area which grew out of the

study of Fourier series. The subject began with trying to understand when it

was possible to represent general functions by sums of simpler trigonometric

functions. The attempt to understand functions by breaking them into basic

pieces that are easier to understand is one of the central themes in Fourier

analysis. Fourier analysis is named after Joseph Fourier who showed that

representing a function by a trigonometric series greatly simplified the study

of heat propagation.

Today the subject of Fourier analysis encompasses a vast spectrum of

mathematics with parts that, at first glance, may appear quite different. In the

sciences and engineering the process of decomposing a function into simpler

pieces is often called an analysis. The corresponding operation of rebuilding

the function from these pieces is known as synthesis. In this context the term

Fourier synthesis describes the act of rebuilding and the term Fourier analysis

describes the process of breaking the function into a sum of simpler pieces. In

33

mathematics, the term Fourier analysis often refers to the study of both

operations.

In Fourier analysis, the term Fourier transform often refers to the process

that decomposes a given function into the basic pieces. This process results in

another function that describes how much of each basic piece are in the

original function. It is common practice to also use the term Fourier transform

to refer to this function. However, the transform is often given a more specific

name depending upon the domain and other properties of the function being

transformed, as elaborated below. Moreover, the original concept of Fourier

analysis has been extended over time to apply to more and more abstract and

general situations, and the general field is often known as harmonic analysis.

Each transform used for analysis has a corresponding inverse transform

that can be used for synthesis.

In mathematics, a Fourier series decomposes a periodic function or

periodic signal into a sum of simple oscillating functions, namely sines and

cosines (or complex exponentials). The study of Fourier series is a branch of

Fourier analysis. Fourier series were introduced by Joseph Fourier (1768-

1830) for the purpose of solving the heat equation in a metal plate. It led to a

revolution in mathematics, forcing mathematicians to reexamine the

foundations of mathematics.

In this section, ƒ(x) denotes a function of the real variable x. This

function is usually taken to be periodic, of period 2π, which is to say that

ƒ(x + 2π) = ƒ(x), for all real numbers x; to write such a function as an infinite

sum, or series of simpler 2π–periodic functions, it will be start by using an

infinite sum of sine and cosine functions on the interval [−π, π], and then

discuss different formulations and generalizations.

Fourier's formula for 2π-periodic functions using sines and cosines

For a 2π-periodic function ƒ(x) that is integrable on [−π, π], the numbers

34

(2.14)

and

(2.15)

are called the Fourier coefficients of ƒ. One introduces the partial sums

of the Fourier series for ƒ, often denoted by:

(2.16)

The partial sums for ƒ are trigonometric polynomials. One expects that

the functions SN ƒ approximate the function ƒ, and that the approximation

improves as N tends to infinity. The infinite sum

coefficients for more general functions or distributions, in such cases

convergence in norm or weak convergence is usually of interest.

Using Euler's formula,

(2.17)

where i is the imaginary unit, to give a more concise formula:

(2.18)

The Fourier coefficients are then given by:

(2.19)

The Fourier coefficients an, bn, cn are related via

and

35

The notation cn is inadequate for discussing the Fourier coefficients of

several different functions. Therefore it is customarily replaced by a modified

form of ƒ, such as F or and functional notation often replaces subscripting.

Thus:

(2.20)

In engineering, particularly when the variable x represents time, the

coefficient sequence is called a frequency domain representation. Square

brackets are often used to emphasize that the domain of this function is a

discrete set of frequencies.

36

Chapter Three

Reciprocal Lattice Simulation

3.1 Introduction:

The concept of reciprocally has been introduced in the X-ray Diffraction

within the Bragg’s equation. This inverse scaling between real and reciprocal

space is based on Fourier transforms.

Josiah Willard Gibbs first made the formalisation of reciprocal lattice

vectors in 1881. The reciprocal vectors lie in “reciprocal space”, an imaginary

space where planes of atoms are represented by reciprocal points, and all

lengths are the inverse of their length in real space.

In 1913, P. P. Ewald demonstrated the use of the Ewald sphere together

with the reciprocal lattice to understand diffraction. It geometrically

represents the conditions in reciprocal space where the Bragg equation is

satisfied.

Diffraction patterns from single crystals can provide a good deal of

information about the atomic structure of the compound. Many compounds,

however, can only be obtained as powders. Although a powder diffraction

pattern yields much less information than that generated by a single crystal, it

is unique to each substance, and is therefore highly useful for purposes of

identification.

A diffraction pattern is the 2-D picture obtained by shining short-

wavelength radiation through a material. The incident radiation is scattered

coherently by the atoms making up the material, and the resultant scattered

radiation generates a pattern of interference that is dependent upon the

relative positioning of the atoms.

The first radiation ever used in crystal diffraction was white (broadband)

X-ray radiation. If X-rays could be diffracted in the manner of light through

an optical grating, it would be conclusive proof of their wave nature. At the

37

same time as these first studies of X-rays were being conducted, early theories

of crystal structure were being proposed in which crystals were postulated to

be composed of regular sub-units. These theories led von Laue, in 1912, to

suggest that a crystal could provide the "grating" needed for the X-ray

experiment. Soon thereafter, the first X-ray diffraction photos were produced.

The diffraction of either photons or electrons (sometimes neutrons) is

one of the most powerful techniques for surface structure determination.

Unfortunately, the diffraction pattern is not a direct representation of the real-

space arrangement of the atoms in a solid or on a surface. The most

convenient way to link the real structure of the material to it's diffraction

pattern is through the reciprocal lattice.

In order for measureable diffraction to occur, the wavelength of the

interrogating wave-particle should be on the same order as the periodicity of

the features. For atoms or molecules in a crystalline solid, this periodicity is a

few Angstroms. This means that if we are using photons to examine the lattice

spacing of a solid, their wavelength should be a few Angstroms (X-rays).

The primitive translation vectors of a simple cubic lattice may be taken

as the set:

Here , , are orthogonal vectors of unit length. The volume of the cell

is:

| . |

The primitive translation vectors of the reciprocal lattice are found from

the standard prescription:

38

Here the reciprocal lattice is itself a simple cubic lattice, now of lattice

constant .

structure) was done by using FFT command from MATLAB. The process of

sketching the crystal structure of simple cubic was done by generating a

500x500 zeros matrix, and defining the atoms as a circles of values one, the

position of the circles are arranged to be separated by distance (d=2r) as

shown in Figure (3.1). The diffraction pattern was obtained by using the Fast

Fourier Transformation to this matrix, and then taking the inverse Fast Fourier

Transformation for the real part of the result (see Appendix).

The sketch in Figure (3.2) shows the diffraction pattern of Simple cubic

crystal structure. One observes that it’s reciprocal is also a simple cubic lattice

as it was expected. The cubic lattice is therefore said to be dual, having its

reciprocal lattice being identical.

39

50

100

150

200

250

300

350

400

450

500

50 100 150 200 250 300 350 400 450 500

50

100

150

200

250

300

350

400

450

500

50 100 150 200 250 300 350 400 450 500

40

3.3 Reciprocal Lattice to BCC Lattice:

The primitive translation vectors of a body center cubic lattice may be

taken as the set:

unit vectors parallel to the cube edges. The volume of the cell is:

| . |

The primitive translation vectors of the reciprocal lattice are found from

the standard prescription:

These are just the primitive vectors of an FCC lattice, so that an FCC

lattice is the reciprocal lattice of the BCC lattice.

An attempted has been made to describe the reciprocal crystal structure

(i.e. the diffraction pattern) for Body Center Cube crystal structure by

introducing the (500x500) zeros matrix, and the atoms are pointed as a centers

of the values one, the center of the atoms are arranged to be separated by

√

distance ( √

) in the x-direction, and the distance ( √

) in the y-

direction, as shown in the Figure (3.3). The sketch in Figure (3.4) shows the

diffraction pattern of the previous configurations. One observes that the lattice

is Face Center cube, as it was expected.

41

50

100

150

200

250

300

350

400

450

500

50 100 150 200 250 300 350 400 450 500

50

100

150

200

250

300

350

400

450

500

50 100 150 200 250 300 350 400 450 500

42

3.4 Reciprocal Lattice to FCC Lattice

The primitive translation vectors of a face center cubic lattice may be

taken as the set:

unit vectors parallel to the cube edges. The volume of the cell is:

| . |

The primitive translation vectors of the reciprocal lattice of the FCC are

found from the standard prescription:

lattice is the reciprocal lattice of the FCC lattice.

The interpretation of X-ray diffraction pattern (the reciprocal crystal

structure) of the crystal structure of Face Center Cubic was also done by

generation a 500x500 zeros matrix, and defining the atoms as a circles of

values one, the center of the atoms are arranged to be separated by distance

( √ ) in the x-direction, as shown in the Figure (3.5). The diffraction

pattern was obtained by using the Fast Fourier Transformation to this matrix,

and then taking the inverse Fast Fourier Transformation for the real part of the

result.

The sketch in Figure (3.6) shows the diffraction pattern of the previous

configurations. One observes that the reciprocal crystal structure of Face

Center cube was Body Center Cube.

43

50

100

150

200

250

300

350

400

450

500

50 100 150 200 250 300 350 400 450 500

50

100

150

200

250

300

350

400

450

500

50 100 150 200 250 300 350 400 450 500

44

3.5 Conclusion:

neutrons, and electrons. The diffraction depends on the crystal structure and

on the wavelength. A diffraction pattern of a crystal is a map of the reciprocal

lattice of the crystal. Every crystal structure has two lattices associated with it,

namely the crystal lattice and the reciprocal lattice.

An attempted has been made to describe the reciprocal lattice for

different crystal structures in a simple way, using the Fast Fourier

Transformation command (FFT) from MATLAB.

To test the accuracy of this method, the reciprocal lattices of well

known: simple cubic, body center, and face center crystal structures were

examined.

The investigation shows that the simple cubic Bravais lattice, with cubic

primitive cell of side (a), have a simple cubic reciprocal lattice with a cubic

primitive cell of side ( ). The simple cubic lattice is therefore said to be dual,

having its reciprocal lattice being identical. The reciprocal lattice for Face-

centered cubic lattice is a Body-centered cubic lattice. The reciprocal lattice

for Body-centered cubic lattice is a Face-centered cubic lattice.

The result of this project shows that the FFT is a powerful technique to

studies a reciprocal lattice. Thus, the suggestion could be made to use the FFT

to simulate the more complex crystal structures. For more reliability

simulation the Gaussian function could be used to express the atoms instead

of the circles of constant values, which was established in present work.

45

References

Wiley & Sons, Inc. (1986).

“Crystal Structure Analysis: Principles and Practice”, Contributor

William Clegg, Oxford University, (2001).

Introduction to the Theory”, Springer-Verlag Berlin Heidelberg, (2007).

4 Richard J. D. Tilley, “Crystals and Crystal Structures”, John Wiley & Sons

Ltd, England, (2006).

Determination”, Oxford University Press Inc., New York, (2007).

6 http://www.chem.lsu.edu/htdocs/people/sfwatkins/ch4570/lattices/

lattice.html

7 http://en.wikipedia.org/wiki/Bravais_lattice

8 http://en.wikipedia org/wiki/Crystal_structure

9 http://en.wikipedia.org/wiki/Reciprocal_lattice

10 http://en.wikipedia.org/wiki/Fourier_analysis

11 http://www.gwyndafevans.co.uk/thesis-html/node33.html

12 http://www.matter.org.uk/diffraction/x-ray/laue_method.htm

46

Appendix

% Simple Cubic

clc

clear all

%r=input('Enter redius of the atome :')

for i=1:500

for j=1:500

g(i,j)=0;

end

end

r=25;

d=r*2;

for x=r:d:500

for y=r:d:500

for i=1:500

for j=1:500

if sqrt((i-x)^2+(j-y)^2)<=r;

g(i,j)=1;

end

end

end

end

end

%colormap('gray')

imagesc(g)

pause

farray=fft2(g,500,500);

psf=abs(farray);

imagesc(psf);

pause

aaa=fftshift(psf);

imagesc(aaa);

pause

farray1=fft2(psf,500,500);

psf1=abs(farray1);

imagesc(psf1);

pause

47

% Body Center Cubic

clc

clear all

%r=input('Enter redius of circle :')

for i=1:500

for j=1:500

g(i,j)=0;

end

end

r=30;

dx=r*4*sqrt(2)/sqrt(3);

dy=r*4/sqrt(3);

for x=r:dx:500

for y=r:dy:500

for i=1:500

for j=1:500

if sqrt((i-x)^2+(j-y)^2)<=r;

g(i,j)=1;

end

end

end

end

end

for x=r:dx:500

for y=r:dy:500

for i=1:500

for j=1:500

if sqrt((i-x-dx/2)^2+(j-y-dy/2)^2)<=r;

g(i,j)=1;

end

end

end

end

end

%colormap('gray')

imagesc(g)

pause

farray=fft2(g,500,500);

psf=abs(farray);

imagesc(psf);

pause

48

aaa=fftshift(psf);

imagesc(aaa);

pause

farray1=fft2(psf,500,500);

psf1=abs(farray1);

imagesc(psf1);

pause

clc

clear all

%r=input('Enter redius of circle :')

for i=1:500

for j=1:500

g(i,j)=0;

end

end

r=25;

d=r*2*sqrt(2);

for x=r:d:500

for y=r:d:500

for i=1:500

for j=1:500

if sqrt((i-x)^2+(j-y)^2)<=r;

g(i,j)=1;

end

end

end

end

end

for x=r:d:500

for y=r:d:500

for i=1:500

for j=1:500

if sqrt((i-x-d/2)^2+(j-y-d/2)^2)<=r;

g(i,j)=1;

end

end

end

end

end

49

%colormap('gray')

imagesc(g)

pause

farray=fft2(g,500,500);

psf=abs(farray);

imagesc(psf);

pause

aaa=fftshift(psf);

imagesc(aaa);

pause

farray1=fft2(psf,500,500);

psf1=abs(farray1);

imagesc(psf1);

pause

50

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