LEADER 04012nam 2200553 450 001 9910462537503321 005 20200903223051.0 010 $a3-03813-333-7 035 $a(CKB)2670000000229277 035 $a(EBL)1872444 035 $a(MiAaPQ)EBC1872444 035 $a(Au-PeEL)EBL1872444 035 $a(CaPaEBR)ebr10814310 035 $a(OCoLC)897640395 035 $a(EXLCZ)992670000000229277 100 $a20111101h20102010 uy| 0 101 0 $aeng 135 $aur|n|---||||| 181 $2rdacontent 182 $2rdamedia 183 $2rdacarrier 200 00$aExtending the reach of powder diffraction modelling by user defined macros $especial topic volume with invited peer reviewed papers only /$fedited by: Paolo Scardi and Robert E. Dinnebier 210 1$aStafa-Zurich, Switzerland ;$aEnfield, New Hampshire :$cTrans Tech,$d2010. 210 4$dİ2010 215 $a1 online resource (222 p.) 225 1 $aMaterials science forum,$x0255-5476 ;$vvolume 651 300 $aDescription based upon print version of record. 311 $a0-87849-261-5 320 $aIncludes bibliographical references and index. 327 $aExtending 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 327 $aMolecular 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 327 $aMEM 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 330 $aThe main focus of this special topic volume is the development and possibilities of the MACRO language within TOPAS, with a specific session dedicated to WPPM. The collection is presented here in the form of a ""macro tutorial"" for the benefit of the entire powder diffraction community. More than a collection of standard scientific papers, the contributions to this special issue provide methods, tutorials and practical suggestions and solutions for the proper use of TOPAS and WPPM in a number of applications; ranging from the most common to the most refined and specific cases. Readers will fi 410 0$aMaterials science forum ;$vv. 651. 606 $aDiffraction$xMathematics 606 $aDiffraction$xComputer simulation 608 $aElectronic books. 615 0$aDiffraction$xMathematics. 615 0$aDiffraction$xComputer simulation. 676 $a535/.42028551 701 $aScardi$b P$g(Paolo)$0898698 701 $aDinnebier$b Robert E$0898699 801 0$bMiAaPQ 801 1$bMiAaPQ 801 2$bMiAaPQ 906 $aBOOK 912 $a9910462537503321 996 $aExtending the reach of powder diffraction modelling by user defined macros$92007849 997 $aUNINA