03980nam 2200541 450 991079031070332120230725033639.03-03813-333-7(CKB)2670000000229277(EBL)1872444(Au-PeEL)EBL1872444(CaPaEBR)ebr10814310(OCoLC)897640395(MiAaPQ)EBC1872444(EXLCZ)99267000000022927720111101h20102010 uy| 0engur|n|---|||||rdacontentrdamediardacarrierExtending 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. DinnebierStafa-Zurich, Switzerland ;Enfield, New Hampshire :Trans Tech,2010.©20101 online resource (222 p.)Materials science forum,0255-5476 ;volume 651Description based upon print version of record.0-87849-261-5 Includes bibliographical references and index.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 TechniquesMolecular 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 TopasMEM 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 IndexThe 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 fiMaterials science forum ;v. 651.DiffractionMathematicsDiffractionComputer simulationDiffractionMathematics.DiffractionComputer simulation.535/.42028551Scardi P(Paolo)1508523Dinnebier Robert E1092311MiAaPQMiAaPQMiAaPQBOOK9910790310703321Extending the reach of powder diffraction modelling by user defined macros3739928UNINA