Using molecular dynamics for multislice TEM simulation of thermal diffuse scattering in AlGaN

2018 ◽  
Vol 189 ◽  
pp. 124-135 ◽  
Author(s):  
Florian F. Krause ◽  
Dennis Bredemeier ◽  
Marco Schowalter ◽  
Thorsten Mehrtens ◽  
Tim Grieb ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Diffuse Scattering ◽  
Thermal Diffuse Scattering ◽  
Thermal Diffuse

On the use of molecular dynamics simulation to calculate X-ray thermal diffuse scattering from molecular crystals

2015 ◽  
Vol 48 (5) ◽  
pp. 1420-1428 ◽  
Author(s):  
E. J. Chan
Keyword(s):  
Molecular Dynamics ◽  
Diffuse Scattering ◽  
Molecular Crystals ◽  
Dynamics Simulation ◽  
Thermal Diffuse Scattering ◽  
X Ray ◽  
Interaction Terms ◽  
Functional Forms ◽  
Dynamics Simulations ◽  
Thermal Diffuse

The use of molecular dynamics simulations to calculate the thermal diffuse scattering from X-ray diffraction experiments on molecular crystals is described, using the crystal structure of aspirin form I as an example system. Parameter settings that do not affect the actual simulation are varied in order to examine the effect on the final calculated diffraction pattern, and thus roughly determine a range for general settings that might be used in further experiments targeted at tailoring parameters associated with the functional forms for dispersion interaction terms commonly used in molecular simulation force fields. The proposed method is compared with that of the more widely accepted Monte Carlo technique, and possible advantages and drawbacks for the use of either method are discussed.

A neutron-diffraction study of potassium bromide

1973 ◽  
Vol 137 (4) ◽  
Author(s):  
G. E. Bacon ◽  
D. H. Titterton ◽  
C. R. Walker
Keyword(s):  
Neutron Diffraction ◽  
Diffraction Data ◽  
Diffuse Scattering ◽  
Scattering Amplitude ◽  
Coherent Scattering ◽  
Neutron Diffraction Study ◽  
Potassium Bromide ◽  
Neutron Diffraction Data ◽  
Thermal Diffuse Scattering ◽  
Thermal Diffuse

AbstractNeutron-diffraction data have been collected from a KBr single crystal. 380 reflections were measured, reducing to 23 when averaged over equivalents. Data were corrected for extinction and thermal diffuse scattering and refinement yielded a neutron coherent scattering amplitude

scholarly journals Calculation of thermal diffuse scattering

1997 ◽  
Vol 241-243 ◽  
pp. 320-322
Author(s):  
N Wakabayashi ◽  
R.M Nicklow ◽  
S Katano ◽  
Y Ishii ◽  
H.R Child ◽  
...  
Keyword(s):  
Diffuse Scattering ◽  
Thermal Diffuse Scattering ◽  
Thermal Diffuse
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