Structural changes of short- and intermediate-range order in liquid arsenic under pressure

Satoshi Ohmura, Ayano Chiba, Yasuyuki Yanagawa, Akihide Koura, Kazuhiko Tsuji, Fuyuki Shimojo

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

The pressure dependence of the structural properties of liquid arsenic (l-As) is studied in detail by ab initio molecular dynamics simulations and X-ray diffraction experiments. In this study, we have clarified that network structures consisting mainly of As4 units exist at lower pressures and that the correlation between the As4 units is the origin of an intermediate-range order, which is seen as a prepeak of the static structure factor. When the pressure increases, the intermediate-range order disappears and structural change occurs gradually. At approximately 7 GPa, the pair distribution function and the bond angle distribution show some similarities to those of the simple cubic structure as seen in the high-pressure phase of crystalline As.

Original languageEnglish
Article number094602
JournalJournal of the Physical Society of Japan
Volume84
Issue number9
DOIs
Publication statusPublished - 2015 Sep 15

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arsenic
pressure dependence
low pressure
distribution functions
molecular dynamics
liquids
diffraction
x rays
simulation

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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Structural changes of short- and intermediate-range order in liquid arsenic under pressure. / Ohmura, Satoshi; Chiba, Ayano; Yanagawa, Yasuyuki; Koura, Akihide; Tsuji, Kazuhiko; Shimojo, Fuyuki.

In: Journal of the Physical Society of Japan, Vol. 84, No. 9, 094602, 15.09.2015.

Research output: Contribution to journalArticle

Ohmura, Satoshi ; Chiba, Ayano ; Yanagawa, Yasuyuki ; Koura, Akihide ; Tsuji, Kazuhiko ; Shimojo, Fuyuki. / Structural changes of short- and intermediate-range order in liquid arsenic under pressure. In: Journal of the Physical Society of Japan. 2015 ; Vol. 84, No. 9.
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