Orientational ordering in the mixed crystal Ar1-x(N2)x: A molecular dynamics study

Simone Raugei, Gianni Cardini, Vincenzo Schettino, Hans J. Jodl

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Abstract

The mixed crystal Ar1-x (N2)x was studied by molecular dynamics simulations in the NPT ensemble for three selected concentrations. The α↔β transition was not observed, instead the low temperature α phase shows a transition to a plastic fee phase. The mixed crystals with fee arrangement tend to form orientationally ordered crystals. An orientational glass was obtained and characterized for x≃0.7 and with an hep structure in agreement with the experimental observations.

Original languageEnglish
Pages (from-to)8196-8203
Number of pages8
JournalJournal of Chemical Physics
Volume106
Issue number19
Publication statusPublished - May 15 1997

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ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

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