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Suggested
gg
Reading
g
Chapter 6, M. DeGraef and M.E. McHenry, Structure of Materials, Cambridge (2007).
Appendix A from Cullity & Stock
Reciprocal Lattice
Vector representation of directions and
interplanar spacing of diffracting planes.
Real Space:
a,
a b,
b c,
c , ,
Reciprocal Space: (just another type of lattice)
a*,
* b*
b*, c*,
* *,
* *,
* *
3
Reciprocal Lattice
(FCC)
0,0,2
2,0,2
022
0,2,2
c* 2,2,2
1,1,1
b*
a*
0,0,0
2,0,0
Real Space
0,2,0
2,2,0
Reciprocal Space
z
y
h2 k 2 l 2
h2 k 2 l 2
a b
c a b
area of base
height
1
d001
For orthogonal crystals,
c*
c
B
b
O a
C
A
z
d001 in
real
space
Plane normal
to (001)
y
x
1
1
*
c
d001
c
6
a*
a b c
V
c a
c a
b*
b c a
V
a b
a b
c*
c a b
V
c**
c
b*
b
O
a
a*
1
*
a ;
a
1
*
b ;
b
1
1
*
c
c ;
d001 c
a
*
b
*
1
d100
1
d010
For
orthogonal
crystals
8
a* a; b* b; c* c
Not necessarily so in non-orthogonal
non orthogonal lattices
We can draw an analogy
gy between reciprocal
p
and real lattices:
ruvw ua vb wc
We use this to build a real lattice from unit cells
rhkl* ha* kb* lc*
We can use this to build a reciprocal lattice
01
10
(a) draw the plane lattice and mark the unit cell
Adapted from R. Tilley, Crystals and Crystal Structures,
John Wiley & Sons, Hoboken, NJ, 2006
10
00
01
b*
10
a*
(b) draw lines perpendicular to the two sides of the unit cell to give the axial
directions of the reciprocal lattice basis vectors.
11
00
01
b*
10
a*
(c) determine the perpendicular distances from the origin of the direct lattice to the
end faces of the unit cell, d10 and d01, and take the inverse of these distances, 1/d10
and 1/d01, as the reciprocal lattice axial lengths, a* and b.
12
00
1
a* *
d 01
10
b* 1 / d 01
01
Draw
reciprocal
lattice using
axes
a* = 1/d10
a
b* = 1/d01
T k reciprocals
Take
i
l tto gett reciprocal
i
l llattice
tti parameters.
t
(d) mark the lattice points at the appropriate reciprocal distances, and complete the
lattice.
13
00
00
01
a
10
11
Real lattice
1
a*
d 01
10
b* 1 / d 01
01
1
d11
11
Reciprocal lattice
The vector joining the origin of the reciprocal lattice to a lattice point hk is
perpendicular to the (hk) planes in the real lattice and of length 1/dhk.
14
c*
a*
d 001
(a)
d100
(b)
c*
c**
102
a*
101
c* 1 d 001 *
a* 1 d100
100
10 1
(d)
(c)
002
001
000
b* 1 d 010
010
020
(e)
030
100
102
101
*
302
201
001
000
100
00 1
10 1
200
301
401
401
300
20 1
30 1
400
40 1
a*
200
012
011
110
002
202
Construction of a 3D
reciprocal
p
lattice
Adapted
p
from R. Tilley,
y Crystals
y
and Crystal
y
Structures,
John Wiley & Sons, Hoboken, NJ, 2006
210
Just like 2
2-D
D
15
0.25 -1
040
(010)
(110)
(210)
c
020
a
[010]
4
REAL LATTICE
ruvw ua vb wc
c*
90
90
020 120
220
010 110
210
[110]
[210]
a*
200
400
RECIPROCAL LATTICE
r hkl* ha * kb * lc *
16
17
n 2d sin
We can combine n and d as follows:
d
d hkl
n
Thi allows
This
ll
us to
t write
it B
Bragg's
' Law
L
as:
1
opposite
/ 2 d hkl
2
d hkl
hypotenuse
18
sin hkl
1
opposite
BC
/ 2 d hkl
2
d hkl
hypotenuse AC
h
Ewald Sphere
Construction
Reflection or
Ewald sphere
Limiting sphere
A
CRITICAL
Only lattice points lying
within the limiting
g sphere
p
can diffract. Points lying
on the Ewald sphere will
satisfy the Bragg
condition.
hkl
2hkl
1
*
dhkl
dhkl
C (0,0,0)
1
2
Origin
g of
reciprocal lattice
and center of
limiting sphere
Incident
wave
so
so
Incident
wave
s so g d *
so /
REAL SPACE
hkl
O
g is the
diffraction
vector
RECIPROCAL SPACE
s so
Ewalds sphere
2sin
d hkl
1
d
sin hkl Bragg's Law
2
*
d 130
Crystalline
C
t lli
solid
so
*
d 030
*
d130
*
d 230
*
d 020
*
d120
*
d 220
*
d 010
*
d110
*
d 210
*
d100
*
d 200
(0,0,0)
d 0*10
RECIPROCAL SPACE
Size of sphere
p
corresponds
p
to wavelength
g of radiation used
(see next page).
Rotation of the crystal will cause points to lie on the sphere.
When points lie on the sphere, Braggs law is satisfied!
21
Ewalds sphere
OB OB
sin
CO 2 /
Which can be re-written as:
C
1
2
sin
OB
Since B is a reciprocal lattice point:
1
*
OB
d hkl
g
d hkl
so
Crystalline
C
t lli
solid
1
d hkl and 2d hkl sin
OB
[Braggs Law]
*
d 130
*
d 030
*
d130
*
d 230
*
d 020
*
d120
*
d 220
*
d 010
*
d110
*
d 210
*
d100
*
d 200
(0,0,0)
A 1
d 0*10
RECIPROCAL SPACE
Size of sphere
p
corresponds
p
to wavelength
g of radiation used
(see next page).
Rotation of the crystal will cause points to lie on the sphere.
When points lie on the sphere, Braggs law is satisfied!
22
If you change ,
you change the
radius of the
Ewalds sphere.
This is how the
Laue technique
works.
works
Diffractometers
generally use
fixed and
variable .
Reflecting sphere for
smallest wavelength
23
0
0
24
Synopsis
1. The reciprocal lattice allows us to compute the spacing
between successive lattice planes in a crystal lattice.
2. The reciprocal lattice vector d*hkl with components (hkl) is
perpendicular to the plane with Miller indices (hkl).
3. The length of the reciprocal lattice vector is equal to the
inverse of the spacing between the corresponding planes.
4. Diffraction
iff i off X-rays (and
( d electrons)
l
) is
i described
d
ib d by
b the
h
Bragg equation, which relates the radiation wavelength () to
g ()
( ) and the spacing
p
g between crystal
y
the diffraction angle
planes (dhkl).
25
Suggested Reading
1 Chapters 11-14
1.
11 14, M
M. DeGraef and M
M.E.
E McHenry
McHenry, Structure of Materials,
Materials
Cambridge (2007).
2. Chapter 7, Pecharsky and Zavalij, Fundamentals of Powder Diffraction and
Structural Characterization of Materials, 2nd Edition, Springer (2009)
26
Self-propagating
S
lf
i waves with
ih
perpendicular electric and magnetic
components
http://en.wikipedia.org/wiki/File:Onde_electromagnetique.svg
27
hc
34
Js
wavelength of radiation
28
Visible Light:
g
~6000
X-rays: ~0.5 2.5
Electrons: ~0.05
http://en.wikipedia.org/wiki/File:EM_Spectrum_Properties_edit.svg
29
http://en.wikipedia.org/wiki/File:EM_Spectrum_Properties_edit.svg
30
Laues Equations
When scattering occurs there is a change in the path of the
incident radiation.
Diffracted
beam
scattered beams.
x a (cos
( cos o ) a ( S So ) h
y b(cos cos o ) b( S So ) k
z c(cos
( cos o ) c( S So ) l
[h, k , l are integers]
o
So
Incident
beam
Braggs Law
2d sin n
d
d hkl
n
2d hkl sin (or n 2d sin )
33
Braggs Law
Braggs la
law can be expressed
e pressed in vector
ector form as:
*
S So 2sin d hkl
*
d hkl
hkl
*
d hkl
1
d hkl
Incident
beam
So
Thus:
S So
-So
S-So
*
d hkl
lc *
hkl ha * kb * lc
Diffracted
b
beam
Trace of (hkl)
reflecting plane
Ref p. 61 in text
34
d h*kl
S So
(13)
(01)
(11)
(00)
(10)
So
(10)
Reflecting sphere
35
Diffracted
beam
*
hkl
S So
(13)
Limiting sphere
RADIUS = 2So/
INCIDENT
BEAM
(01)
(11)
(00)
(10)
So
Reflecting
sphere
(10)
To
satisfy
Braggss
Bragg
law
So
S
*
d hkl
n 2d sin
*
d hkl
g
1 2 sin
d
n
36
Reciprocal Lattice
Changes in
wavelength ()
changes the circle
radius which can lead
radius,
to diffraction.
However, we generally
do not change .
000
Incident
beam
c*000 b*
a*
37
Reciprocal Lattice
A change in
orientation of the
incident beam relative
to the crystal changes
the orientation of the
reciprocal lattice,
reflecting sphere, and
limiting sphere.
Incident
beam
Change
g will eventuallyy
yield a condition where
diffraction is possible.
We mentioned this a
few lectures ago.
000
38
X-ray Diffractometer
X-ray source is generally
fixed.
Rotate sample and
detector to adjust /2.
/2
On instruments such as
our Bruker D8, the source
and detector move while
th sample
the
l remains
i
stationary.
Focal circle
Source
Detector
Fixed
Rotates on
focal circle
2
Sample
Bragg Bretano
Bragg-Bretano
39
Braggs Law
2d sin n
d
d hkl
n
2d hkl sin
40
Diffraction Directions
We can determine which reflections are allowed by
combining Braggs law with the plane-spacing
equations
q
for a crystals.
y
Cubic:
2d sin
sin 2
1
d2
k2 l2
2
4a 2
k2 l2
a2
42
Diffraction Directions
What about other systems?
Tetragonal:
2d sin
sin 2
1
d2
k2
a2
c2
2 h2 k 2
4a 2
a2
l2
2
c
2 1
2
For 111 , sin 2 2 2
4 a
4a
43
Ewald s
Ewalds
Sphere
Diffraction
Cone
Incident
Beam
Debye
Ring
*
d hkl
So
S
Detector
*
R * g d hkl
1
d hkl
Adapted from Vitalij K. Pecharsky and Peter Y. Zavalij, Fundamentals of Powder Diffraction and
Structural Characterization of Materials, 2nd Edition, Kluwer Academic Publishers (2009), p. 154.
Ewalds
Ewald
s
sphere
*
d hkl
Incident
Beam
1
d hkl
So
Figure 8.2
45
Adapted from Vitalij K. Pecharsky and Peter Y. Zavalij, Fundamentals of Powder Diffraction and
Structural Characterization of Materials, 2nd Edition, Kluwer Academic Publishers (2009), p. 156.
Figure 8.4
Exercises
1. Develop equations for the angles of diffraction for a
tetragonal (a = 3 , c = 9 ) crystal.
47