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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.
- Format:
- Book
- Series:
- Materials science forum ; v. 651.
- Materials science forum, 0255-5476 ; volume 651
- Language:
- English
- Subjects (All):
- Diffraction--Mathematics.
- Diffraction.
- Diffraction--Computer simulation.
- Physical Description:
- 1 online resource (222 p.)
- Edition:
- 1st ed.
- Place of Publication:
- Stafa-Zurich, Switzerland ; Enfield, New Hampshire : Trans Tech, 2010.
- Summary:
- 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
- Contents:
- Extending the Reach of Powder Diffraction Modelling; Preface; Table of Contents; 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 NaphthaleneSimulated 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 TOPASProtein 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; Keywords Index; Authors Index
- Notes:
- Description based upon print version of record.
- Includes bibliographical references and index.
- Description based on print version record.
- ISBN:
- 3-03813-333-7
- OCLC:
- 897640395
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