Reciprocal Lattices Simulation Using Matlab
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Transcript of Reciprocal Lattices Simulation Using Matlab
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
2
{…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.
3
Acknowledgements
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
paper.
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
2009
4
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 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 References.
Appendix
5
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.
6
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.
7
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.
1.3 C
mea
exam
atom
crys
addi
the f
com
rotat
all o
axia
set o
uniq
isom
hexa
mon
crys
trigo
Classifica
The defin
an that un
mple, rota
mic config
stal is then
ition to ro
form of m
mpound s
tion/mirro
of these inh
The cry
al system u
of three a
que crysta
metric) sys
agonal, tet
noclinic a
stal system
onal crysta
Fig (1.1)
ation of cr
ning prop
nder certa
ating the cr
guration w
n said to h
otational sy
mirror plan
symmetrie
or symmet
herent sym
stal system
used to d
axes in a
al systems
stem, the o
tragonal, r
and triclin
m not to
al system.
1): The uni
rystals by
perty of a c
ain opera
rystal 180
which is
have a tw
ymmetrie
nes and tra
es which
tries. A fu
mmetries o
ms are a g
escribe th
particular
s. The si
other six s
rhombohe
nic. Some
be its ow
8
ite cell of
y symmetr
crystal is i
ations' the
0 degrees a
identical
ofold rota
s like this
anslationa
are a
ull classific
of the crys
grouping o
heir lattice
r geometr
mplest an
systems, in
edral (also
e crystallo
wn crystal
the crysta
ry:
its inheren
e crystal
about a ce
to the or
ational sym
s, a crysta
l symmetr
combinat
cation of a
stal are ide
of crystal s
e. Each cr
rical arran
nd most
n order of
o known a
ographers
system,
al structure
nt symmet
remains
ertain axis
riginal co
mmetry ab
l may hav
ries, and a
tion of
a crystal i
entified.
structures
rystal syst
ngement.
symmetric
f decreasin
as trigonal
s consider
but instea
e.
try, by wh
unchange
may resu
nfiguratio
bout this a
ve symme
also the so
translatio
is achieved
according
tem consis
There are
c, the cub
ng symme
l), orthorh
r the hex
ad a part
hich we
ed. For
ult in an
on. The
axis. In
etries in
o-called
on and
d when
g to the
sts of a
e seven
bic (or
etry, are
hombic,
xagonal
of the
9
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.
Th
tric
mo
ort
hex
rho
tetr
cub
Fig.(
he 7 Crystal sy
clinic
onoclinic
thorhombic
xagonal
ombohedral
ragonal
bic
(1.2): The 1
ystems
14 Bravais
The 14 Brava
simple
simple
simple
simple
10
lattices in
ais Lattices:
base-cente
base-cente
body-cent
body-cent
three dime
ered
ered
tered
tered
ension.
body-centered
face-centered
face-c
centered
11
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.
System Number of
Lattices Lattice Symbol
Restriction on
crystal cell angle
Cubic 3 P or sc, I or bcc,F or
fcc
a=b=c
α =β =γ=90°
Tetragonal 2 P, I a=b≠c
α=β =γ=90°
Orthorhombic 4 P, C, I, F a≠b≠ c
α=β =γ=90°
Monoclinic 2 F, C a≠b≠ c
α=β=90 °≠β
Triclinic 1 P a≠b≠ c
α≠β≠γ
Trigonal 1 R a=b=c
α=β =γ <120° ,≠90°
Hexagonal 1 P
a=b≠c
α =β =90°
γ=120°
1.5 T
1.5.1
of a
2r (r
gam
insid
poin
the
othe
show
host
Three Dim
1 Simple
Simple C
cubic uni
r is the ho
mma = 90
de the cub
nts) only a
F
Body Ce
cubic unit
er host ato
wn in figu
Fig (1
Face Cen
t atom in e
mension C
lattices an
Cubic (SC
it cell. The
st atom ra
degrees
be (Z = 1
at the eight
Fig (1.3): T
entered Cu
t cell and
oms along
ure (1.4).
1.4): The
ntered Cub
each face,
Crystal L
nd their u
C) - There
e unit cell
adius), and
as shown
). Unit ce
t corners a
The Crysta
ubic (BCC
one atom
the body
Crystal str
bic (FCC)
, and the h
12
Lattice Im
unit cell:
is one hos
is describ
d the angle
n in figure
ells in wh
are called
al structur
C) - There
m in the ce
diagonal
ructure of
) - There i
host atoms
mages:
st atom (la
bed by thre
es between
e (1.3). T
hich there
primitive.
re of Simp
e is one ho
ell center.
of the cub
f Body Cen
is one hos
s touch alo
attice poin
ee edge len
n the edge
There is o
are host
.
ple Cubic (
ost atom a
. Each ato
be (a = 2.
nter Cubic
st atom at
ong the fa
nt) at each
ngths a =
es, alpha =
one atom
atoms (or
(SC).
at each co
om touche
.3094r, Z
c (BCC).
each corn
ace diagon
h corner
b = c =
= beta =
wholly
r lattice
orner of
es eight
= 2) as
ner, one
nal (a =
2.82
beca
arran
calle
desc
alph
rhom
(wit
six
hexa
sphe
284r, Z =
ause spher
ngment (7
ed "cubic
Fig (1.
FCC Pri
cribe the F
ha = beta
mbohedron
Simple H
th the leas
other sph
agonally
eres) are s
4) as sh
res of equ
74.05%); s
closest pa
.5): The C
imitive -
FCC lattic
= gamma
n with alp
Fig (1.6)
Hexagonal
st amount
heres arran
closest p
stacked dir
own in fi
ual size oc
since this
acking": C
Crystal stru
It is also
e. The cel
a = 60 deg
pha = beta
: Permitiv
l (SH) - S
of empty
nged in th
acked pla
rectly on 13
igure (1.5
ccupy the
closest pa
CCP = FCC
ucture of F
possible
ll is a rhom
grees, as s
= gamma
ve Face C
Spheres of
y space) in
he form o
anes (the
top of one
5). This la
maximum
acking is b
C.
Face Cent
to choos
mbohedro
shown in
a = 90 deg
Centered C
f equal size
n a plane w
of a regu
plane th
e another,
attice is "
m amount
based on a
tered Cub
e a primi
n, with a =
figure (1.
grees!]
Cubic (FCC
e are mos
when each
ular hexag
hrough the
, a simple
"closest pa
t of space
a cubic arr
bic (FCC).
itive unit
= b = c =
.6). [A cu
C).
t densely
h sphere t
gon. When
e centers
hexagona
acked",
in this
ay, it is
cell to
2r, and
ube is a
packed
touches
n these
of all
al array
resu
The
prim
edge
degr
1.5.2
pack
that
prec
atom
in th
labe
plan
plan
repe
HCP
ults; this is
unit cell,
mitive unit
es a and
rees, and e
Fig
2 Closest
Hexagon
ked structu
atoms in
ceeding pl
m in the he
he adjacen
eled "B", a
ne B is 1.
ne is again
eating patt
P, see figu
s not, how
outlined
t cell (Z =
b lie in t
edge c is t
(1.7): The
Packing:
nal Closes
ure, the h
n successi
ane. Note
exagonal p
nt plane. T
and the pe
.633r (com
n in the "A
tern ABA
ure (1.8).
wever, a th
in black,
= 1), the ed
the hexag
he vertica
e Crystal s
t Packing
hexagonal
ive plane
e that there
plane, but
The first p
erpendicu
mpared to
A" orientat
BA... = (A
14
hree-dimen
is compos
dges of w
gonal plan
al stacking
structure o
(HCP) - T
closest p
s nestle i
e are six o
t only thre
plane is la
ular interpl
o 2.000r f
tion and s
AB), the r
nsional clo
sed of one
which are:
ne with an
g distance,
of Simple H
To form a
acked pla
in the tri
of these "g
ee of them
abeled "A
lanar spac
for simple
succeeding
resulting c
osest pack
e atom at
a = b = c
ngle a-b =
as shown
Hexagona
a three-dim
anes must
angular "
grooves" s
m can be c
A" and the
cing betwe
e hexagon
g planes a
closest pa
ked arrang
each corn
= 2r, whe
= gamma
n in figure
al (SH).
mensional
be stacke
"grooves"
surroundin
covered by
e second p
een plane
nal). If th
are stacked
acked struc
gement.
ner of a
ere cell
= 120
(1.7).
closest
ed such
of the
ng each
y atoms
plane is
A and
he third
d in the
cture is
F
and
hexa
A la
three
laye
a fo
repe
struc
spac
Fig (1.8):
HCP Co
touches 1
agonal arr
ayer below
F
Cubic Cl
e grooves
er, then the
ourth laye
eat the pa
cture is C
cing betwe
The Crys
ordination
2 nearest
ray (B laye
w) form a t
Fig (1.9):
losest Pac
s in the A
e third lay
er then rep
attern AB
CCP = FCC
een any tw
stal Structu
n - Each h
neighbors
er), and si
trigonal pr
The near
cking (CCP
A layer wh
yer is diffe
peats the
BCABCA
C, as show
wo success
15
ure of Hex
host atom
s, each at a
ix (three in
rism aroun
rest neighb
P) - If the
hich were
erent from
A layer
... = (AB
wn in figu
sive layers
xagonal C
in an HC
a distance
n the A la
nd the cen
bors in HC
atoms in
not cover
m either A
orientatio
BC), the
ure (1.10)
s is 1.633r
Closest Pac
CP lattice i
of 2r: six
ayer above
ntral atom,
CP Structu
the third l
red by the
or B and
on, and su
resulting
. Again, th
r.
cking (HC
is surroun
x are in the
e and three
, see figur
ure.
layer lie o
e atoms in
is labeled
ucceeding
closest
he perpen
CP).
nded by
e planar
e in the
e (1.9).
over the
n the B
"C". If
g layers
packed
ndicular
and
hexa
laye
arou
inter
(Z =
gam
hexa
Fig (1.1
CCP Co
touches 1
agonal (B
er below) f
und the cen
F
Rhombo
rplanar sp
= 1) unit c
mma <>
agonal uni
10): The C
ordination
2 nearest
) plane, a
form a trig
ntral atom
Fig (1.11)
hedral (R
pacing is n
cell is a rh
60 degre
it cell (Z =
Crystal Stru
n - Each h
neighbors
and six (th
gonal anti-
m, see figur
: The near
R) lattice
not the clo
hombohed
es, as sh
= 3).may a
16
ucture of
host atom
s, each at a
hree in the
-prism (al
re (1.11).
rest neigh
- If, in
sest packe
dron with
hown in
also be cho
Cubic Clo
m in a CCP
a distance
e C layer
so known
bors in CC
n the (A
ed value (
a = b = c
figure (1
osen.
osest Pack
P lattice i
of 2r: six
above an
n as a disto
CP Struct
ABC) laye
1.633r), th
<> 2r an
1.12). Th
king (CCP)
is surroun
x are in the
nd three in
orted octah
ture.
ered lattic
hen the pr
nd alpha =
he non-pr
P).
nded by
e planar
n the A
hedron)
ce, the
rimitive
= beta =
rimitive
(cry
HCP
laye
Fi
pack
By e
lattic
rand
in na
Fig (1
2- & 3-la
ystal lattice
P. Likewi
ers of hexa
ig (1.13):
4-layer r
ked lattice
extension,
ces in fiv
dom stack
atural and
1.12): The
ayer repea
e) in two
se, there
agonally c
The repea
repeats -
e in four la
, there are
ve layers,
ing. Thus
d artificial
e Crystal S
ats - There
layers of
is only on
losest pac
at pattern
However
ayers: (AB
increasin
six laye
, there are
materials
17
Structure o
e is only o
f hexagon
ne way to
cked plane
of 2- & 3-
r, there ar
BAC) and
ng number
ers, etc., u
e many clo
.
of Rhombo
one way t
ally close
o produce
es: (ABC)
-layer hex
re two w
(ABCB),
rs of ways
up to and
osest (and
ohedral (R
o produce
est packed
e a repeat
= CCP, se
xagonally c
ways to pr
as shown
to produc
d includin
d pseudo-c
R) lattice.
e a repeat
d planes: (
pattern i
ee figure (
closest pa
roduce a
n in figure
ce closest
ng non-rep
closest) pa
pattern
(AB) =
n three
(1.13).
acked.
closest
(1.14).
packed
peating
ackings
1.5.3
pack
form
the e
is a
cavi
(1.1
touc
(a r
calle
Fig (1.14
3 Holes (I
Tetrahed
ked lattice
med by thr
edges (of
cavity cal
ity (and to
5).
Octahedr
ch three at
egular oc
ed the Oct
4): The rep
Interstice
dral Hole
e. One at
ree adjacen
length 2r)
lled the Te
ouch the
Fig (1
ral Hole -
toms in th
tahedron)
tahedral (
peat patter
s) in Clos
- Consid
tom in th
nt atoms i
) of a regu
etrahedral
four host
1.15): Sche
- Adjacen
he A layer
is forme
or Oh) ho18
rn of 4-lay
sest Packe
der any tw
he A laye
in the B la
ular tetrah
l (or Td) h
spheres)
ematics of
nt to the T
such that
ed; the ce
le, see fig
yer hexago
ed Arrays
wo succe
er nestles
ayer, and t
hedron; the
hole; a gue
if its rad
f Tetrahed
Td hole, th
a trigonal
enter of th
gure (1.16)
onally clo
s
ssive plan
in the tr
the four at
e center o
est sphere
dius is 0.2
dral Hole.
hree atom
l antiprism
he octahe
). A guest
osest packe
nes in a
riangular
toms touch
of the tetra
will just
2247r, see
ms in the B
matic poly
dron is a
t sphere w
ed.
closest
groove
h along
ahedron
fill this
e figure
B layer
yhedron
a cavity
will just
fill t
show
bilay
1.5.4
lattic
see f
lattic
(1.1
this cavity
wn that th
yer.
4 Simple
CsCl Str
ce such th
figure (1.1
NaCl Str
ce. The tw
8).
y (and touc
here are t
Fig (1.1
Crystal S
ructure -
hat the cati
17). The tw
Fig (
ructure -
wo lattices
ch the six
twice as m
16): The Sc
Structures
Each ion
ion is in th
wo lattice
(1.17): The
Each ion
s have the
19
host spher
many Td
chematics
s:
n resides
he center o
s have the
e Crystal S
resides o
same uni
res) if its r
as Oh hol
s of Octahe
on a sepa
of the anio
e same uni
Structure
on a separ
t cell dim
radius is 0
les in any
edral Hole
arate, inte
on unit ce
it cell dim
of CsCl.
rate, interp
ension, as
0.4142r. It
y closest
e.
erpenetrati
ll and visa
mension.
penetratin
s shown in
t can be
packed
ing SC
a versa,
ng FCC
n figure
CCP
(Z =
fluo
anio
resid
Halite St
P lattice o
= 4), see fi
Fluorite
ride) may
on occupyi
de on a SC
Fig (1
tructure -
of anions (
igure (1.19
Fig (1.19
Structure
y be viewe
ing all of
C lattice w
Fig (1.
(1.18): The
The sodiu
(Z = 4), w
9).
9): The Cr
e - The
ed as a CC
the Td ho
which is ha
.20): The C20
e Crystal S
um chlorid
with smalle
rystal Stru
structure
CP lattice
les (Z = 8
alf the dim
Crystal St
Structure
de structur
er cations
ucture of H
of the m
of cations
8), see figu
mension of
tructure of
of NaCl.
re may als
occupyin
Halite latte
mineral f
s (Z = 4),
ure (1.20)
f the CCP
f Fluorite.
so be view
ng all Oh c
es.
fluorite (c
with the
). The Td c
lattice.
.
wed as a
cavities
calcium
smaller
cavities
blen
catio
[Not
anio
lattic
desc
show
zinc
lattic
Zinc Ble
nde") may
ons occup
te: the oth
ons with ca
Zinc Ble
ce of the
cribed as i
wn in figu
c blende s
ces.
ende Struc
y be viewe
pying ever
her ZnS m
ations in e
Fig (1.21
ende lattic
same dim
interpenetr
ure (1.22)
structures
Fig (1.2
cture - The
ed as a CC
ry other T
mineral, w
every othe
1): The Cr
ces - The
mension a
rating FC
. Note tha
is a simp
22): The i
21
e structure
CP lattice
Td hole (Z
wurtzite, ca
er Td hole.
rystal Stru
e lattice o
as the ani
C lattices
at the only
ple shift in
interpenetr
e of cubic
of anions
Z = 4), a
an be desc
]
ucture of Z
of cations
ion lattice
of the sam
y differen
n relative
rating FC
c ZnS (min
s (Z = 4),
as shown
cribed as
Zinc Blend
in zinc b
e, so the
me unit ce
nce betwee
position
CC lattices
neral nam
with the
in figure
a HCP la
de.
blende is
structure
ell dimens
en the hal
of the tw
s.
me "zinc
smaller
(1.21).
attice of
a FCC
can be
sion, as
lite and
wo FCC
22
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.
23
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
24
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)
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
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
wavelength.
25
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
26
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.
27
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.
28
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
coor
and
Figu
orien
Fig
rotat
rathe
The
and
Brag
in th
whic
angl
adva
wav
wav
An i
diffr
rapid
for e
rdinates q,
χ* and on
ure (2.6).
ntation to
g.(2.6): Tw
When th
tional ave
er than th
angle bet
in X-ray
gg's law, e
he sample
Powder
ch the dif
le 2θ or as
antage tha
velength λ
velengths t
instrumen
ractometer
Relative
d, non-des
extensive
, φ*, χ*. In
nly q rem
In practi
eliminate
wo-dimens
he scattere
eraging le
he discrete
tween the
y crystallo
each ring
crystal. T
2 sin
diffractio
ffracted in
s a functio
at the dif
λ. To faci
the use of
nt dedicate
r.
to other
structive a
sample p
n powder
ains as an
ice, it is
e the effect
sional pow
ed radiati
ads to sm
e Laue spo
e beam ax
ography a
correspon
This leads t
4 s
on data ar
ntensity I
on of the s
ffractogram
ilitate com
f q is there
ed to perfo
methods
analysis o
preparation
29
diffractio
n importan
sometime
ts of textu
wder diffra
ion is col
mooth diffr
ots as obs
xis and the
always de
nds to a p
to the defi
in /
re usually
is shown
scattering
m no lon
mparabilit
efore recom
orm powd
of analy
f multi-co
n. Identifi
on intensity
nt measura
es necess
uring and a
action setu
llected on
fraction rin
served for
e ring is c
enoted as
particular r
inition of
y presente
as functio
vector q.
nger depe
ty of data
mmended
der measur
ysis, powd
omponent
cation is
y is homo
able quant
sary to ro
achieve tru
up with fla
n a flat pl
ngs aroun
r single cr
called the
s 2θ. In a
reciprocal
the scatter
ed as a d
on either
The latter
ends on t
a obtaine
and gaini
rements is
der diffrac
mixtures
performed
ogeneous o
tity, as sh
otate the
ue random
at plate de
late detec
nd the bea
rystal diffr
scattering
accordanc
l lattice ve
ring vecto
(
diffractog
of the sca
r variable
the value
d with di
ing accept
s called a p
ction allo
without th
d by comp
over φ*
hown in
sample
mness.
etector.
ctor the
am axis
raction.
g angle
ce with
ector G
or as:
(2.2)
gram in
attering
has the
of the
ifferent
tability.
powder
ows for
he need
parison
30
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
moments.
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)
31
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
· (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
vect
recip
arran
•
•
•
•
2.5 D
cond
cond
scatt
tor. The d
procal vec
ngement o
Vector a
diffractio
The recip
terms of
Use of th
that cann
The recip
an under
Diffractio
Defining
ditions in
dition to d
|∆ | = 4
More dir
tering amp
kS =
diffraction
ctors of th
of a crysta
algebra is
on problem
procal latt
vectors
he recipro
not be acce
procal latt
rstanding o
on in recip
g that the
reciproca
diffraction
4p(sinq)/l =
Fig
rectly, wh
plitude (st
1
n
ij
f=∑
n pattern
he lattice.
al.
very conv
ms
tice offers
ocal lattice
essed by B
tice is imp
of this con
procal sp
diffraction
al space
as shown
= |Ghkl| = 2
g.(2.7): D
hen the di
tructure fa
. ji G rer r
32
of a crys
Using thi
venient fo
s a simple
e permits t
Bragg’s La
portant in
ncept is us
ace:
n vector G
are ∆
n in Figure
2p/dhkl
Diffraction
iffraction
actor) is de
stal can b
is process
or describi
approach
the analys
aw.
all phases
seful in an
G, where
, this
e (2.7) was
in recipro
condition
etermined
be used t
, one can
ing otherw
h to handli
sis of diffr
s of solid
nd of itself
G = k-k0
means th
s:
ocal space
n ∆
by:
to determi
infer the
wise comp
ing diffrac
fraction pr
state phy
f
. The diff
hat the su
(
e.
is satisfi
(
ine the
atomic
plicated
ction in
roblems
sics, so
fraction
ufficient
(2.9)
ied, the
(2.10)
33
where jf is atomic scattering factor (form factor). The usual form of this result
follows on writing, the lattice vector as:
j j j jr u a v b w c= + +rr r r
(2.11)
Then, for the reflection labeled by u , v , w (i.e. Reciprocal lattice
vector), we have:
. 2j j j jG r u h v w lπ ⎡ ⎤= + +⎣ ⎦r r
(2.12)
( )2
1
j j j
G
ni u h v k w l
ij
S f e π + +
=
= ∑ (2.13)
Where n is a number of atom in unit cell, and j j ju v w 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
34
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.
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
35
(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
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,
(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
36
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.
37
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
38
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
is:
| . |
The primitive translation vectors of the reciprocal lattice are found from
the standard prescription:
39
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.
40
Fig.(3.1): The two dimensional crystal structure of Simple Cube.
Fig.(3.2): Schematic of the diffraction pattern of SC.
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
41
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.
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Fig.(3.3): The two dimensional crystal structure of Body Centered Cube.
Fig.(3.4): Schematic of the diffraction pattern of BCC.
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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
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.
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Fig.(3.5): The two dimensional crystal structure of Face Centered Cube.
Fig.(3.6): Schematic of the diffraction pattern of FCC.
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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
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.
46
References
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/
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
47
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
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% 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
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aaa=fftshift(psf); imagesc(aaa); pause farray1=fft2(psf,500,500); psf1=abs(farray1); imagesc(psf1); pause % Face 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=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
50
%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