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

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

Orientational ordering in the mixed crystal Ar_1-x(N₂)_x: A molecular dynamics study

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

Pacific Northwest National Laboratory

Research output: Contribution to journal › Article › peer-review

9 Citations (Scopus)

Abstract

The mixed crystal Ar_1-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 language	English
Pages (from-to)	8196-8203
Number of pages	8
Journal	Journal of Chemical Physics
Volume	106
Issue number	19
Publication status	Published - May 15 1997

ASJC Scopus subject areas

Atomic and Molecular Physics, and Optics

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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.",

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AU - Jodl, Hans J.

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N2 - 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.

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