Mcgr: An inverse method for deriving the pair correlation function from the structure factor

L. Pusztai, R. L. McGreevy

Research output: Contribution to journalArticle

60 Citations (Scopus)

Abstract

MCGR is a Monte-Carlo program for determining the pair correlation function (pcf), G(r), of a material from the total structure factor (tsf), F(Q), by an inverse method. Some of the latest developments are reviewed here: (a) coordination constraints, (b) Gaussian smoothing, (c) refinement of a quadratic background and (d) pcf's for crystalline powders. Experience suggests that MCGR can be used as a sensitive test of data quality, allowing the rapid assessment of instrument performance.

Original languageEnglish
Pages (from-to)357-358
Number of pages2
JournalPhysica B: Condensed Matter
Volume234-236
DOIs
Publication statusPublished - Jun 2 1997

Keywords

  • Computer modelling
  • Diffraction
  • Diffuse scattering
  • Disordered materials

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Electrical and Electronic Engineering

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