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2 views

chem structure factor

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qkenrqkrwnl
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© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
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Lecture 3

Diffraction from Crystals


“Structure Factor”
Fultz & Howe, Chap. 5

AMSE 609 Spring 2010


Scattering
g from a Lattice

the distance of r’ from


the center of the nth atom

V r    Vat r   R j 
Rj

m exp ik  r 
 scatt  k, r    Vatom  r   exp  i k  r  d 3
r
2 h 2
r
m exp ik  r 
 scatt  k, r   
2 h 2
r   Vat  r   R j  exp  i  k  r  d 3
r
Rj

AMSE 609 Spring 2010


Scattering
g from a Lattice

f el R j , k   f el R j 

• Define the new coordinate: r  r   R j (i.e. r   r  R j )

• Ignore the 1/r2 term to give:


m
 scatt  k  
2 h 2   at , R j
V  r  exp 
 i k   r + R 
j 
d 3
r
Rj

 m 
 
  Vat , Rj r  exp  ik  r d r  exp  ik  R j 
3

R j  2 h
2
Rj 
AMSE 609 Spring 2010
Scattering
g from a Lattice

• So scattered wave from an array


y of N atoms:
N
 scatt  k    f el R j  exp  ik  R j 
j
Amplitude of wavelets Relative phase of the
from atoms at Rj wavelet (Phase factor)
• Notes:
- Now have ψ(Δk) only, Rj are fixed. Mean scattered wave depends on
incident wave vector.
“Diffracted
“Diff t d intensity
i t it iis proportional
ti l tto th
the Fourier
F i Transformation
T f ti
of the scattering factor distribution in the material”.
AMSE 609 Spring 2010
Scattering
g from a Lattice
• In simplest form, a crystal is:
C
Crystal
t l = lattice
l tti + b
basis
i +d
defect
f t di
displacements
l t
R j  rlattice  rbasis  rdefects  rg  rk   rg ,k

• For now, consider a defect free crystal:


Crystal = lattice + basis
R j  rlattice  rbasis  rg  rk

• Scattered
S tt d wave:

 scatt  k    f at R j  exp  ik  R j 


Rj

  f at  rg  rk  exp  2 ik   rg  rk  


rg rk

AMSE 609 Spring 2010


Scattering
g from a Lattice
• Basis is identical for all unit cells: f  rg  rk   f  rk 

 scatt  k    exp  2 ik  rg   f at  rk  exp  2 ik  rk 


rg rk

 S  k  F  k 
lattice
• Where: S  k    exp  2 ik  rg  “Shape Factor”
r g

basis
F  k    f at  r  exp  2 ik  r 
k k
“Structure Factor”
rk

• F(Δk) same for all lattice points:


lattice
  k    F  k  exp  2 ik  r  g
r g
AMSE 609 Spring 2010
Structure Factor
• Structure Factor:
- Scattering from all atoms in the unit cell
basis
F  k    f at  r  exp  2 ik  r 
k k
r k

• In essence
essence, Structure Factor determines whether or
not constructive interference occurs at a given
reciprocal lattice point:

• This means our prior condition – Δk = g – is a necessary


condition,
d b
but is not sufficient:
ff
- There may not be intensity at a given g.

AMSE 609 Spring 2010


Structure Factor
calculation

• Consider i atoms in the unit cell:


F  k    f i exp  2 ik  ri 
i

• Location of ith atom (with respect to real lattice):


ri  x i a  y i b  z i c

• Diffraction condition (Δk = g):


K  ha * kb * lc *

• General form:
F  k    f i exp
p  2 i hx i  ky
y i  lz i  
i
AMSE 609 Spring 2010
Structure Factor
Simple cubic

• Simple
p result: intensity
y at every
y reciprocal
p point
p

AMSE 609 Spring 2010


Structure Factor
Body-centered cubic

AMSE 609 Spring 2010


Structure Factor
Body-centered cubic
• Allowed low order reflections are:
- 110, 200, 220, 310, 222, 321,
400, 330, 411, 420, …

• Forbidden reflections are:


- 100, 111, 210, …

• Origin of forbidden reflections:


- Identical plane of atoms
halfway between causes
destructive interference

• Real bcc lattice has an fcc


reciprocal lattice

AMSE 609 Spring 2010


Structure Factor
Face centered cubic

AMSE 609 Spring 2010


Structure Factor
Face centered cubic
• Allowed low order reflections are:
- 111, 200, 220, 311, 222,
400, 331, 310, …

• Forbidden reflections are:


- 100, 110, 210, 211…

• Real fcc lattice has a bcc


reciprocal lattice

AMSE 609 Spring 2010


Structure Factor
NaCl (rock salt) structure

AMSE 609 Spring 2010


Structure Factor
Ni3Al (L12) structure
• Simple cubic lattice, with at four atom basis:

• Again,
A i since
i simple
i l cubic,
bi iintensity
t it att all
ll points.
i t
But each point is ‘chemically sensitive’.

AMSE 609 Spring 2010


Chemically
y Sensitive Reflections

• Dark field images formed from chemically sensitive


reflections produces a real space map of (highly) local
chemistry
chemistry.
AMSE 609 Spring 2010
Long
g Period Superlattices
p

• Effect of “Shape factor”

AMSE 609 Spring 2010

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