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Kurdistan Iraqi Region

Ministry of Higher Education

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)

We dedicate this research to:

- Those who helped us during the preparation of this research,

- Our Department.

- Those who reading this research.


We would like to express our gratitude and thankfulness to our

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

True appreciation for Department of Physics in the College of Science at

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.

Also we express our thankfulness to the library of our department for

providing us with references.

Finally thanks and love to our family for their patience and supporting
during our study.

Bnar - Hanar - Kizhan



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

Chapter Two: X-Ray Diffraction and Crystal Structure

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

Chapter Three: Reciprocal Lattice Simulation

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


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.

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.

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
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.

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
mple, rotaating the crrystal 1800 degrees about
a a ceertain axis may resu
ult in an
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
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
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
monnoclinic and
a triclinnic. Somee crystallo
ographerss considerr the hex
crysstal system
m not to be its ow
wn crystal system, but insteaad a part of the
trigoonal crystaal system.

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
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

he 7 Crystal syystems The 14 Bravaais Lattices:


simple base-centeered


simple base-centeered body-centered face-ccentered




simple body-centtered


simple body-centtered face-centered


Fig.((1.2): The 14
1 Bravais lattices in three dimeension.

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.

The table (1.1) gives a brief characterization of the various crystal

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

Table(1.1): Characterization of the various crystal system.

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°
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
Trigonal 1 R
α=β =γ <120° ,≠90°
Hexagonal 1 P α =β =90°

1.5 Three
T Dim
mension Crystal
Lattice Im
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 =
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).

Body Ceentered Cuubic (BCC

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
wn in figuure (1.4).

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

Face Cenntered Cubbic (FCC)) - There is

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 =

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

Fig (1..5): The Crystal

C struucture of Face
F Centtered Cubbic (FCC).

FCC Priimitive - It is also possible to choose a primiitive unit cell to

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

Fig (1.6): Permitivve Face Centered

Cubic (FCC

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
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
resuults; this iss not, how
wever, a thhree-dimen
nsional cloosest packked arrang
The unit cell, outlined in black, is compossed of onee atom at each corn
ner of a
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

Fig (1.7): Thee Crystal structure

s of
o Simple Hexagona
H al (SH).

1.5.22 Closest Packing:

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
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
P, see figuure (1.8).

F (1.8): The Crysstal Structuure of Hexxagonal Closest
Fig C Paccking (HC

HCP Coordinationn - Each host

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

F (1.9): The nearrest neighb

Fig bors in HC
CP Structuure.

Cubic Cllosest Paccking (CCP

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
repeeat the paattern AB BC), the resulting closest packed
struccture is CCP
C, as show ure (1.10). Again, thhe perpen
wn in figu ndicular
spaccing betweeen any tw
wo successsive layerss is 1.633rr.

Fig (1.110): The Crystal
C Struucture of Cubic Cloosest Packking (CCP)

CCP Coordinationn - Each host

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
arouund the cenntral atom
m, see figurre (1.11).

F (1.11): The nearrest neighbors in CC

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
hexaagonal uniit cell (Z = 3).may also
a be cho

Fig (11.12): Thee Crystal Structure
S of
o Rhomboohedral (R
R) lattice.

2- & 3-laayer repeaats - Theree is only one

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).

Fiig (1.13): The repeaat pattern of 2- & 3--layer hexxagonally cclosest pa


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
randdom stacking. Thus, there aree many clo
osest (andd pseudo-cclosest) paackings
in naatural andd artificial materials.

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

1.5.33 Holes (IInterstices) in Clossest Packeed Arrayss

wo successive plannes in a closest
Tetraheddral Hole - Considder any tw
packked latticee. One attom in thhe A layeer nestles in the trriangular groove
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

Fig (11.15): Scheematics off Tetraheddral Hole.

Octahedrral Hole - Adjacennt to the Td hole, thhree atom

ms in the B layer
toucch three attoms in thhe A layer such that a trigonall antiprism
matic poly
(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
fill this
t cavityy (and toucch the six host spherres) if its radius
r is 00.4142r. Itt can be
wn that thhere are twice
t as many
m Td as Oh holles in anyy closest packed

Fig (1.116): The Scchematicss of Octaheedral Holee.

1.5.44 Simple Crystal Structures

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

Fig (1.17):
( Thee Crystal Structure
S of CsCl.

NaCl Strructure - Each ion resides on

o a separrate, interppenetratin
ng FCC
latticce. The tw
wo latticess have the same unit cell dimension, ass shown in
n figure

Fig (1.18):
(1 Thee Crystal Structure
S of NaCl.

Halite Sttructure - The sodiuum chlorid

de structurre may alsso be view
wed as a
P lattice of
o anions (Z
( = 4), with
w smalleer cations occupyinng all Oh cavities
(Z = 4), see fiigure (1.199).

Fig (1.199): The Crrystal Stru

ucture of Halite
H lattees.

Fluorite Structuree - The structure of the mineral

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
residde on a SC
C lattice which
w is haalf the dim
mension off the CCP lattice.

Fig (1..20): The Crystal

C Sttructure off Fluorite..
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.]

Fig (1.211): The Crrystal Stru

ucture of Zinc
Z Blendde.

Zinc Bleende latticces - Thee lattice of

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

Fig (1.222): The interpenetr

i rating FC
CC latticess.

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.

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.

2.2 Bragg’s diffraction law:

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

X-ray wavelengths are comparable with inter-atomic distances (~150 pm) and
thus are an excellent probe for this length scale.

Fig.(2.1): Rayleigh or X-ray scattering.

The interference is constructive when the phase shift is a multiple to 2π,

as shown in Figure (2.2); this condition can be expressed by Bragg's law:
2 sin (2.1)
• n is an integer determined by the order given,
• λ is the wavelength of x-rays, and moving electrons, protons and
• d is the spacing between the planes in the atomic lattice, and
• θ is the angle between the incident ray and the scattering planes

Fig.(2.2): The conventional derivation of Bragg’s law treats each lattice

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
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.

2.3.1 The Laue Method:

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

the transmitted beam. The film intersects the cone, with the diffraction spots
generally lying on an hyperbola, as shown in Figure (2.3).

Fig.(2.3): Back-Reflection Laue Method.

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).

Fig.(2.4): Transmission Laue Method.

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.

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.

2.3.2 The rotation method:

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.

Fig.(2.5): 2-dimensional section through reciprocal space showing how the

Ewald sphere sweeps through reciprocal lattice points bringing them
into the diffraction condition.

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.

2.3.3 X-ray Powder Diffracon:

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

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

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
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
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
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.

3.3.4 Electrons or Neutrons Diffraction:

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

2.4 Reciprocal lattice:

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)

2 (2.5)

2 (2.6)

Using column vector representation of (reciprocal) primitive vectors, the

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

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
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
diffractioon problem
• 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
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.

More dirrectly, whhen the diiffraction conditionn ∆ is satisfiied, the

scatttering ampplitude (sttructure faactor) is deetermined by:
n r r

iG .r j
S k = fie

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

follows on writing, the lattice vector as:

r r r r
r j = u j a + v jb + w jc
Then, for the reflection labeled by u , v , w (i.e. Reciprocal lattice
vector), we have:
G.rj = 2π ⎡⎣u j h + v j + w j l ⎤⎦
( )

2π i u j h + v j k + w jl
SG = fie
j =1
Where n is a number of atom in unit cell, and ujvj wj was position of each
atom in the unit cell.

2.6 Fourier analysis:

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

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

2.7 Fourier series:

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


are called the Fourier coefficients of ƒ. One introduces the partial sums
of the Fourier series for ƒ, often denoted by:

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

is called the Fourier series of ƒ. It is possible to define Fourier

coefficients for more general functions or distributions, in such cases
convergence in norm or weak convergence is usually of interest.

2.8 Exponential Fourier series:

Using Euler's formula,

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

The Fourier coefficients are then given by:

The Fourier coefficients an, bn, cn are related via


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.

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.

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
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
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

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).

3.2 Reciprocal Lattice to SC Lattice:

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
| . |
The primitive translation vectors of the reciprocal lattice are found from
the standard prescription:

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

constant .

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

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.










50 100 150 200 250 300 350 400 450 500

Fig.(3.1): The two dimensional crystal structure of Simple Cube.










50 100 150 200 250 300 350 400 450 500

Fig.(3.2): Schematic of the diffraction pattern of SC.

3.3 Reciprocal Lattice to BCC Lattice:
The primitive translation vectors of a body center cubic lattice may be
taken as the set:

Where is the side of the conventional cube and , , are orthogonal

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.










50 100 150 200 250 300 350 400 450 500

Fig.(3.3): The two dimensional crystal structure of Body Centered Cube.










50 100 150 200 250 300 350 400 450 500

Fig.(3.4): Schematic of the diffraction pattern of BCC.

3.4 Reciprocal Lattice to FCC Lattice
The primitive translation vectors of a face center cubic lattice may be
taken as the set:

Where is the side of the conventional cube and , , are orthogonal

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:

These are primitive translation vectors of an BCC lattice, so that an BCC

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
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.










50 100 150 200 250 300 350 400 450 500

Fig.(3.5): The two dimensional crystal structure of Face Centered Cube.










50 100 150 200 250 300 350 400 450 500

Fig.(3.6): Schematic of the diffraction pattern of FCC.

3.5 Conclusion:

The crystal structure can be studied through the diffraction of photons,

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
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.


1 Charles Kittel, “Introduction to Solid State Physics”, Sixth Edition, John

Wiley & Sons, Inc. (1986).

2 William Clegg, Alexander J. Blake, Peter Main, and, Robert Gould,

“Crystal Structure Analysis: Principles and Practice”, Contributor
William Clegg, Oxford University, (2001).

3 James D. Patterson, and Bernard C. Bailey, “ Solid-State Physics:

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

4 Richard J. D. Tilley, “Crystals and Crystal Structures”, John Wiley & Sons
Ltd, England, (2006).

5 Uri Shmueli, “Theories and Techniques of Crystal Structure

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

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

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


% Simple Cubic
clear all
%r=input('Enter redius of the atome :')
for i=1:500
for j=1:500
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;




% Body Center Cubic
clear all
%r=input('Enter redius of circle :')
for i=1:500
for j=1:500

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;

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;




% Face Center Cubic

clear all
%r=input('Enter redius of circle :')
for i=1:500
for j=1:500

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;

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;