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
Publication statusPublished - Jun 2 1997

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Crystalline materials

Keywords

  • Computer modelling
  • Diffraction
  • Diffuse scattering
  • Disordered materials

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics

Cite this

Mcgr : An inverse method for deriving the pair correlation function from the structure factor. / Pusztai, L.; McGreevy, R. L.

In: Physica B: Condensed Matter, Vol. 234-236, 02.06.1997, p. 357-358.

Research output: Contribution to journalArticle

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