Atomic ordering recognized by convergence characteristics of the radial distribution function

Yong Yang, Masae Takahashi, Yoshiyuki Kawazoe

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)

Abstract

Convergence characteristics of the radial distribution function (RDF) in a condensed phase have been studied theoretically. Using a canonical ensemble, the reversible work theorem for the RDF is deduced in a new way, which interprets the reversible work in a fresh aspect. The radius of convergence of the RDF is defined. For periodic structures such as crystals, convergence of the RDF is strongly correlated with atomic ordering therein. This correlation is demonstrated by comparing the structural properties of SiO2 crystal, with the RDF of Al doped SiO2 structure and amorphous SiO2.

Original languageEnglish
Pages (from-to)468-471
Number of pages4
JournalSolid State Communications
Volume146
Issue number11-12
DOIs
Publication statusPublished - 2008 Jun

Keywords

  • C. Non-crystalline structure
  • D. Atomic ordering
  • D. Radial distribution function
  • D. Simulation

ASJC Scopus subject areas

  • Chemistry(all)
  • Condensed Matter Physics
  • Materials Chemistry

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