Extending the reach of powder diffraction modelling by user defined macros : special topic volume with invited peer reviewed papers only / edited by Paolo Scardi and Robert E. Dinnebier.

Includes bibliographical references and index.

Advanced Input Files & Parametric Quantitative Analysis Using Topas -- Problem Solving with the TOPAS Macro Language: Corrections and Constraints in Simulated Annealing and Rietveld Refinement -- Robust Refinement as Implemented in TOPAS -- In Situ Diffraction Studies: Thermal Decomposition of a Natural Plumbojarosite and the Development of Rietveld-Based Data Analysis Techniques -- Molecular Motion by Refinement of TLS Matrices from High Resolution Laboratory Powder Diffraction Data: Implementation in the Program TOPAS and Application to Crystalline Naphthalene -- Simulated Annealing Approach for Global Minimum Verification in Modeling of Pressure-Volume Dependence by Equations of State Obtained by High-Pressure Diffraction -- Direct Access to the Order Parameter: Parameterized Symmetry Modes and Rigid Body Movements as a Function of Temperature -- "Powder 3D Parametric": A program for Automated Sequential and Parametric Rietveld Refinement Using Topas -- MEM Calculations on Apatites Containing Peroxide Using BAYMEM and TOPAS -- Protein Powder Diffraction Analysis with TOPAS -- Composition-Induced Microstrain Broadening: From Pattern Decomposition to whole Powder Pattern Modelling Procedures -- WPPM: Microstructural Analysis beyond the Rietveld Method -- WPPM: Advances in the Modeling of Dislocation Line Broadening -- Domain Size Analysis in the Rietveld Method -- The Application of the Fundamental Parameters Approach as Implemented in TOPAS to Divergent Beam Powder Diffraction Data.

Print version record.

The main focus of this special topic volume is the development and possibilities of the MACRO language within TOPAS, with a specific session dedicated to WPPM. The collection is presented here in the form of a ""macro tutorial"" for the benefit of the entire powder diffraction community. More than a collection of standard scientific papers, the contributions to this special issue provide methods, tutorials and practical suggestions and solutions for the proper use of TOPAS and WPPM in a number of applications; ranging from the most common to the most refined and specific cases. Readers will fi.

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