- - ( ) -

Diffraction Methods

Electron

X-Ray

Neutron

= 1A

= 1A

= 2A

E ~ 104 eV

E ~ 0.08 eV

E ~ 150 eV

interact with electron

Penetrating

interact with nuclei

Highly Penetrating

interact with electron

Less Penetrating

67

Typical Laue X-ray diffraction pattern

symmetry of the pattern

symmetry of the crystal

Laue X-ray diffraction

YAlO3
c-axis normal to picture

Complementarity of the three types of radiation

X-ray diffraction

Photon energies 10keV-100keV

large penetration depth
3D crystal structure
scattering by electron density
best results for
atoms with high Z

Electron diffraction

Charged particle
strong interaction
with matter
low penetration depth
Study of: surfaces
thin films

Neutron diffraction

Interaction with nuclei

Improved efficiency
for light atoms
Inelastic scattering:
phonons
Magnetic moment interacts
with moment of electrons
Magnetic scattering:
Structure, magnons

: ( Bragg's law) -5
1913
)
1
(
3
2

.()
2dsin0=n

 - ) ( - -

) (8-1


.

)
(
....... .
) (

)( )
(http://en.wikipedia.org/wiki/Bragg%27s_law :

) (7

= n

):(1

):(2

 - ) ( - -

) :(3

) : (4

) (5 A
A
B :
)(8

) (7 :

 - ) ( - -

)(9

) (5 :
)(10

)(11

) (9:
)(12

:
)(13

) (6
:

)(14

= ABC = 2 BC = n
BC
= sin
BC = d sin
d
= 2 BC = 2d sin = n

 - ) ( - -

) .(13
.

Bragg Diffraction: Braggs Law

Bragg Diffraction Law

Law describing the minimum condition for diffraction
Applicable for photons, electrons and neutrons

2d hkl sin =

2d sin = n

Braggs law
Condition for efficient specular reflection

n: integer

)(click for java applet

):(7

 - ) ( - -
Spacing dhkl between successive (hkl) planes
a
h 2 + k 2 + l2

= In cubic systems: dhkl

Top view

a
2

= d110

later in the framework

of the reciprocal lattice

2 d110 = a 2
2

dhkl for non cubic lattice

d110

Bragg Peaks

) :(8

-6 )(
)(Experimental methods in X-ray diffraction at crystals
-1 :

3-0.2

) .(9

 - -

) (

:

) introduction
. ( to solid state physics, Charles Kittel,1996 ) (
:
http://en.wikipedia.org/wiki/Solid_state_physics
0TU

U0T

http://www.msm.cam.ac.uk/doitpoms/index.html
0TU

U0T

http://www.matter.org.uk/diffraction/sitemap.htm
U0T

1T

0TU

Reciprocal lattice
-1 :
) (.......
.

.

=K

K
.
,
)( ) (d

2
d

) introduction to
( solid state physics, Charles Kittel,1996,p29-52 :
.A
)( :

G = Ag1 + Bg 2 + Cg 3

)(1

A, B, C
. :

g1 , g 2 , g 3

G
n=
G

)(2

.B )( :

)(3

A.b = 0

B.a = 0

C.a = 0

A.c = 0

B.c = 0

C.b = 0

A.a = 2

B.b = 2

C.c = 2

 - -

) (

A ) ( b c

) ( c a C ) .( a b

.C

) ( b c / b c ) ( c a / c a )
:

( a b / a b

ab
C.c = 2

ab

ab
C = 2
)(4
) c .(a b

) ) ( a (b c ), b .(c a ), c.(a b )

) ( A, B, C )(.

.D ) ( A, B, C )

ca
B.b = 2
ca

ca
B = 2
) b .(c a

b c
A.a = 2
b c

b c
A = 2
) a.(b c

(4
(

.
.E .
.F

) ( P = K . K -
.G ) (4:
)(5

(2 ) 3
(2 ) 3
= A.( B C ) =
0
) a.(b c

) ( 0 .
) (SC
.H
).(A=B=C=2/a ) (BCC
) (FCC Kittel(
:
http://www.msm.cam.ac.uk/doitpoms/tlplib/reciprocal_lattice/index.php
0T

0T

:
-
).(1

a, b

 - -

) (

)(1
- a b

)(2
- d .

)(3
3

a,b

 - -

) (

- .

)(4
-2 :

:
2k 2
2m

)(6

=E

)( :

K = K f K i
) (7

 - -

) (

)(von Laue Formulation of X-Ray Diffraction

K i d
K f ). (5
R

)(5

n'n :

) d cos + d cos = d .(n n

)(8

:

d .(n n ) = m
)(9
) (9 ) ( 2 :

2 2
d .
.n
.n = 2m

d .( K f K i ) = 2m

d .(k ) = 2m
)(10
5

 - -

) (

( K

)
) (10 )
) ((3 ):(m=1

2
= K
= G
d

)(11

) (6 :
)(12

K f = Ki + G

)(6
) (12 :

K = K + G + 2 K i .G
2

)(13

2
i

2
f

) (K f = K i = K ):(14

2
)(14
G + 2 K .G = 0
R

) (14 .
3 ) :(The Ewald sphere
:
-
).(7

 - -

) (

)(7
- ) ( )

( ) (14 ).(8

)(8
- ) (9

) (

7

 - -

) (

)( K i K f
.G
R

)(9
- ) 10 11 (

)(10
8

 - -

) (

)11
(
- ) (14

( K = G ) (o

) (12 )

) (PQ ) (o
:

2
2
)(15

= G d =
G

= K

) (oab :
9

 - -

) (

1
G

2
2
2
= 2. sin
sin = G = 2 K sin

d
K

= 2d sin

)(16

) (16 ) ( n=1 ) ( n:

n = 2d sin

)(17

)(12

.
-4 ) :(Brilloun zones ) (Wigner-Seitz cell
) (14

2
G
+
K
2
.G = 0
(14) ):
( G
G G :-G

10

 - -

) (

1 2
1
2
2k .G = G K .G = G K .G cos = G 2
2
2
1
)(18
K cos = G
2

) (18 K G ) (18
G K
) K ( G ) (18) 13 ( 14
) (13 ) ( cos = sin
:
1
2
1 2
sin = .
G

2
2 d

)(19
= 2d sin

= K cos = K sin

)(13

11

 - -

) (

)(14
) (15 ) (
) (
.

.
.

.
.

)(15
12

 - -

) (

...... :
.A :

)(16

)(17

)(18

13

 - -

) (

)(19

)(20
.B :

)(21

14

 - -

) (

)(22

)(23

)(24
.C :

15

 - -

) (

)(25

)(26

)(27

16

 - -

) (

)(28

.D :

)(29

)(30

17

 - -

) (

)(31

)(32
.E :

)(33
18

 - -

) (

.F :

)(34

)(35

19

 - -

( )

The Ewald sphere

previous

| next

Consider a circle of radius r, with points X and Y lying on the circumference.

If the angle XAY is defined as , then the angle XOY will be 2 by geometry. Also,
sin = XY/2r
If this geometry is constructed in reciprocal space, then it has some important implications.
The radius can be set to 1/, where is the wavelength of the X-ray beam.
If Y is the 000 reciprocal lattice point, and X is a general point hkl, then the distance XY is 1/d hkl
R

Hence

i.e.

= 2 d hkl sin
R

This is Bragg's Law. Effectively, the application of this circle to the reciprocal lattice defines the
points which satisfy Braggs Law (X on the diagram). Therefore the (hkl) planes corresponding to
these reciprocal points will diffract X-rays of wavelength at the angle .

20

 - -

( )

Crystal lattices are three-dimensional, and hence so are their reciprocal lattices. The necessary
circle is now a sphere. This is known as the Ewald sphere.

The Ewald sphere: step 1

A reciprocal lattice is constructed from the direct lattice of the crystal that is diffracting the X-rays. In this
example, the reciprocal lattice is primitive, with orthogonal axes, but this may not be the case for other
direct lattices. Note that c* is not shown for clarity.

21

 - -

( )

Ewald sphere: step 2

The reciprocal lattice points are labelled with respect to the reciprocal axes.

The Ewald sphere: step 3

22

 - -

( )

An X-ray beam, of wavelength , is incident on the crystal. In this example, in reciprocal space, the
beam lies perpendicular to c* and almost parallel to a*. The 000 lattice point represents the
straight-through undiffracted beam. In such two-dimensional diagrams, the plane of the reciprocal
lattice shown must contain the incident X-ray beam.

The Ewald sphere: step 4

The Ewald sphere, of radius 1/, is drawn. Its centre lies on the X-ray beam line. The 000 lattice
point lies on its surface, by convention. In this two-dimensional diagram, it appears as a circle.

The Ewald sphere: step 5

23

 - -

( )

In single crystal X-ray diffraction, it is common to rotate the crystal with respect to the X-ray beam.
This can be shown in reciprocal space by rotating the reciprocal lattice with respect to the Ewald
sphere (keeping the 000 point stationary). Here the crystal has been rotated about its c-axis.
Before rotation, no points lay on the circumference, and hence no associated planes diffracted the
X-rays. However, after rotation, lattice points can intercept the Ewald sphere's surface, such as the
220 point shown here.
first | previous | next | last

The Ewald sphere: step 6

The angles and dimensions for this situation are as shown.

24

 - -

( )

The Ewald sphere: step 7

The reciprocal lattice point lying on the surface of the sphere satisfies Braggs Law for diffraction.
Therefore the (220) plane of the crystal satisfies the conditions for diffraction, and hence will cause
diffraction of the incident X-rays. Further rotation can result in more than one spot satisfying the
Bragg conditions, i.e. more than one set of planes will be responsible for diffraction.
This completes construction of the Ewald sphere.

Summary

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| next

Following completion of this TLP, you should have a basic understanding of the phenomenon of Xray diffraction through a crystalline material. This package has explained how to use an X-ray
diffraction experiment to reveal quantitative information about a crystal structure, through the use
of Bragg's law. The construction of the reciprocal lattice and the Ewald sphere have been
demonstrated and the equivalence with Bragg's law explained. Finally, the package has shown
some examples of how X-ray diffraction is used in real-world applications.

25

-1
.
.
.
2
.
.

2
4
2
6

2
3

-2
.
.
:
CuSO4,5H2O
Na2CO3
,

.1
.2

.3

AgNO3

KH2PO4

.4

CuCO3

.5

Zn,SiO2
simple cubic(SC)
, Fe,Cr,v,Ba
Al,Cu,Ag,Au

.6
.7

Na,K,Li
Body-Centered Cubic(BCC)
Face-Centered Cubic(FCC)

Crystal
system

Lattices

triclinic

simple

basecentered

simple

basecentered

simple

bodycentered

simple

bodycentered

monoclinic

bodycentered

orthorhombic

hexagonal

rhombohedral
(trigonal)

tetragonal

cubic
(isometric)

facecentered

facecentered

.3
:
NaCl,KCl,LiF,CaO,MgO,PbS
Na+
ClFCC
. a
,
Na+

BCC

Cl-

CsCl,CsBr,CsI)

. CsCl
FCC