Powder diffraction pattern fitting and structure refinement by means of the CPSR v.3.1 software package

T LUNDSTROM, NI SOROKIN, Yuri Georgievich Andreev

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)

Abstract

An updated version of the CPSR software package for powder pattern fitting and structure refinement offers major advantages over previous versions. An optional use of the new figure-of-merit function, that takes into account a systematic behaviour of residuals, allows users to reduce the effect of local correlations at the full-profile fitting stage, thus providing more reliable estimates for integrated intensities and their deviances. The structure refinement stage in such a case yields accurate values for estimated standard deviations of structural parameters since, in addition, model errors affecting calculated integrated intensities are taken into consideration. Furthermore, the new CPSR version is customized for a variety of constant-wavelength neutron and X-ray diffraction techniques and is equipped with an enhanced menu structure. Graphical on-screen-controlled support allows users to follow the progress of a fitting procedure over any region of a powder pattern. The program performance is illustrated using the neutron diffraction data file for PbSO4 distributed during the Rietveld refinement round robin, organized by the IUCr Commission on Powder Diffraction.

Original languageEnglish
Pages (from-to)134-138
Number of pages5
JournalNuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment
Volume354
Issue number1
DOIs
Publication statusPublished - 15 Jan 1995
Event3rd Workshop on Neutron Scattering Data Analysis (WONSDA 94) - CHILTON, United Kingdom
Duration: 13 Apr 199415 Apr 1994

Keywords

  • RIETVELD REFINEMENTS
  • PROFILE

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