Molecular Motion by Refinement of TLS Matrices from High Resolution Laboratory Powder Diffraction Data: Implementation in the Program TOPAS and Application to Crystalline Naphthalene
p.65
p.65
Simulated Annealing Approach for Global Minimum Verification in Modeling of Pressure-Volume Dependence by Equations of State Obtained by High-Pressure Diffraction
p.71
p.71
Direct Access to the Order Parameter: Parameterized Symmetry Modes and Rigid Body Movements as a Function of Temperature
p.79
p.79
“Powder 3D Parametric”- A program for Automated Sequential and Parametric Rietveld Refinement Using Topas
p.97
p.97
MEM Calculations on Apatites Containing Peroxide Using BAYMEM and TOPAS
p.105
p.105
Protein Powder Diffraction Analysis with TOPAS
p.117
p.117
Composition-Induced Microstrain Broadening: From Pattern Decomposition to whole Powder Pattern Modelling Procedures
p.131
p.131
WPPM: Microstructural Analysis beyond the Rietveld Method
p.155
p.155
WPPM: Advances in the Modeling of Dislocation Line Broadening
p.173
p.173
MEM Calculations on Apatites Containing Peroxide Using BAYMEM and TOPAS
Abstract:
A set of macros for the powerful least squares and global optimization program TOPAS has been written in order to create a user friendly interface to the maximum entropy method (MEM) program BayMem. As a case study, the crystal structures of pure strontium hydroxyl apatite and strontium hydroxyl apatite with approximately 10% of the hydroxyl anions substituted by peroxide anions were analyzed by TOPAS and BayMem. Although the concentration of peroxide is relatively small, distinct differences in the two crystal structures could be made visible by the MEM.
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Info:
Periodical:
Materials Science Forum (Volume 651)
Pages:
105-116
Citation:
Online since:
May 2010
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