Powder Diffraction - Spallation Neutron Source

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$Single Crystal Diffraction - Spallation Neutron Source$

Fitting of Powder Diffraction Data (Rietveld Analysis) 38
Why did Crystallography Revolutionize Science? 1. Crystallography was the first scientific technique that provided direct information about molecular structure – Early work was intuitive: structures assigned based on patterns and symmetry (some results predate X-rays!) 2. X-ray and neutron diffraction observations can be modeled very accurately directly when the molecular structure is known 3. Diffraction can provide a very large number of independent observations – probability of finding an incorrect structure model that is both plausible and is in good agreement with the diffraction observations is very small (but not zero!) 4. Computer-assisted least-squares optimization allows structural models to be improved, limited only by the quality of the data 5. Statistical and brute-force techniques overcomes the incomplete nature of diffraction observations (direct methods vs. “the phase problem”). 100+ years later, no other technique offers as much power for learning about molecular structure! 39
Page 1 and 2: A Very Abbreviated Introduction to
Page 3 and 4: Where to go for more… There are m
Page 5 and 6: Basic Crystallography 5
Page 7 and 8: Lattice planes General Indices: la
Page 9 and 10: Diffraction from single crystals D
Page 11 and 12: Powder Diffraction 11
Page 13 and 14: Bragg cones in powder diffraction S
Page 15 and 16: Coherent Atomic Scattering Power (d
Page 18 and 19: Resonant Conditions X-rays X-ray fo
Page 20 and 21: Measuring powder diffraction Angul
Page 22 and 23: Highest resolution requires high co
Page 24 and 25: Powder Instruments: Constant Wavele
Page 26 and 27: Time of Flight Diffraction Time of
Page 28 and 29: Neutron Powder Diffraction with Spa
Page 30 and 31: Materials effects on Powder Diffrac
Page 32 and 33: Crystallite Size Broadening d*=cons
Page 34 and 35: Microstrain Broadening See GSAS Man
Page 36 and 37: Anisotropic strain broadening terms
Page 40 and 41: Fitting crystallographic data -- wh
Page 42 and 43: Hugo Rietveld’s technique Hugo R
Page 44 and 45: Hugo Rietveld in the Petten Reactor
Page 46 and 47: Hugo Rietveld’s other breakthroug
Page 48 and 49: What sort of data are needed for Ri
Page 50 and 51: Limitations of Rietveld Rietveld c
Page 52 and 53: Approaches to Profile Models Three
Page 54 and 55: Voigt vs. Pseudo-Voigt A Gaussian c
Page 56 and 57: Axial Divergence (Low Angle Asymmet
Page 58 and 59: Sample Displacement & Transparency
Page 60 and 61: The Unit Cell The unit cell descri
Page 62 and 63: Lattice Types Centering causes latt
Page 64 and 65: Space Groups Not all combinations
Page 66: Reciprocal Lattice To simplify mat

Powder Diffraction - Spallation Neutron Source

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