frank girgsdies phase analysis and structure refinement 131129

7/25/2019 Frank Girgsdies Phase Analysis and Structure Refinement 131129

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Dr. Frank Girgsdies, Nanostructures Group, Dept. of Inorganic Chemistry, Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin, Germany 1

Powder X-ray Diffraction: Phase Analysis and Pattern Fitting

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0100020003000

400050006000700080009000

20 25 30 35 40 45 50 55 60 65 702theta []

Intensity

[counts]


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peak area (integral intensity): real measure for peak intensity

relative intensities...

a) ...within one phase

!crystal structure (contents of the unit cell,

i.e. types and relative positions of atoms)

b) ...between different phases (in a mixture)

!phase quantification

0

1000

2000

3000

4000

5000

6000

7000

20 25 30 35 40 45 50 55 60 65 702theta []

Intensity

[counts]

peak position: d-spacing

!lattice parameters

(size & shape of the unit cell)

peak height (maximum intensity):

approximation for peak intensity

peak width:

a) full width at half maximum(FWHM, a.k.a. half width)

depends on peak profile

b) integral breadth (= integral intensity / maximum intensity)

less dependent on peak profile

!crystallite size, defects (strain, disorder)

peak shape (peak profile):!crystallite size, defects

(strain, disorder)

n != 2 d sin(")


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7/91Dr. Frank Girgsdies, Nanostructures Group, Dept. of Inorganic Chemistry, Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin, Germany 7


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frank girgsdies phase analysis and structure refinement 131129

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