Orientational ordering in the mixed crystal Ar1-x(N2)x

A molecular dynamics study

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

Research output: Contribution to journalArticle

9 Citations (Scopus)

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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mixed crystals
Molecular dynamics
molecular dynamics
Crystals
plastics
glass
Plastics
crystals
Glass
simulation
Computer simulation
Temperature

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Orientational ordering in the mixed crystal Ar1-x(N2)x : A molecular dynamics study. / Raugei, Simone; Cardini, Gianni; Schettino, Vincenzo; Jodl, Hans J.

In: Journal of Chemical Physics, Vol. 106, No. 19, 15.05.1997, p. 8196-8203.

Research output: Contribution to journalArticle

Raugei, S, Cardini, G, Schettino, V & Jodl, HJ 1997, 'Orientational ordering in the mixed crystal Ar1-x(N2)x: A molecular dynamics study', Journal of Chemical Physics, vol. 106, no. 19, pp. 8196-8203.
Raugei, Simone ; Cardini, Gianni ; Schettino, Vincenzo ; Jodl, Hans J. / Orientational ordering in the mixed crystal Ar1-x(N2)x : A molecular dynamics study. In: Journal of Chemical Physics. 1997 ; Vol. 106, No. 19. pp. 8196-8203.
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