Preface
Advanced Input Files & Parametric Quantitative Analysis Using Topas
p.1
p.1
Problem Solving with the TOPAS Macro Language: Corrections and Constraints in Simulated Annealing and Rietveld Refinement
p.11
p.11
Robust Refinement as Implemented in TOPAS
p.27
p.27
In Situ Diffraction Studies: Thermal Decomposition of a Natural Plumbojarosite and the Development of Rietveld-Based Data Analysis Techniques
p.37
p.37
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
Robust Refinement as Implemented in TOPAS
Abstract:
A robust refinement procedure is implemented in the program TOPAS through an iterative reweighting of the data. Examples are given of the procedure as applied to fitting partially overlapped peaks by full and partial models and also of the structures of ibuprofen and acetaminophen in the presence of unmodeled impurity contributions.
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Info:
Periodical:
Materials Science Forum (Volume 651)
Pages:
27-36
Citation:
Online since:
May 2010
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© 2010 Trans Tech Publications Ltd. All Rights Reserved
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