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Velaga. Srihari.
• Peak position
• Integrated intensity
• Braggs law:
θ θ
dhkl dhkl
n 2d hkl sin
various instrumental and specimen features may affect the observed positions of
Bragg peaks. ~ ∆2θ.
∆2θobs = 2θcalc + ∆2θ
2 2
e
2
I I sin (Thomson equation)
4 mr
Polarization factor,
Structure factor,
Multiplicity factor,
Lorentz factor,
Absorption factor,
Temperature factor.
1 B cos 2 2
K
1 B
1 cos 2 2
K
2
ampl.scatt.wave by an atom
f _
ampl .scatt .wave by one e
f
sin
2 (hu kv lw)
x y z
where : u ,v ,w
a b c
F f je
2 i ( hu j kv j lw j )
j
Where j varies over all the atoms in the hkl plane
Lorentz factor
• finite size of reciprocal lattice points and finite thickness of the Ewald's sphere
1
sin
• variable radii of the Debye rings (constant size of receiving slit)
1
sin 2
1
L
sin sin 2
1 cos 2 2
L.P
cos sin
2
t
Ae
2
2 1 cos 2
2
K
I Io N tAP F
sin cos
2
r
• Air Scattering.
• Specimen fluorescence.
• Compton scattering.
• Non-X-ray background.
• Beam obstructions.
• Electronic troubles.
• Thermal diffuse scattering.
• Filters:
e-μt
where μ - the linear absorption coefficient
& t - is thickness
best choice: element very close in periodic table
• Monochromator Crystals:
Single crystals (mosaic)
bent monochromators
channel cut crystal
• Pulse height selection using a proportional
counter
• Energy resolution using a solid-state detector
• Scintillation detectors
• Indirect method: the imaging plate
DS
X-Ray Source *
RS
Theta
2Theta
Sample
X-Ray Detector
Diffractometer Circle
• Shape & size of unit cell from angular positions of diffraction lines
- Assumption of correct crystal structure
- Indexing the pattern
- determination of unit cell size from position and miller indices
• #. of atoms per unit cell from: shape & size, chemical composition & measured density