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 language | English |
|---|---|
| Article number | 094602 |
| Journal | Journal of the Physical Society of Japan |
| Volume | 84 |
| Issue number | 9 |
| DOIs | |
| Publication status | Published - 2015 Sep 15 |
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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 journal › Article
}
TY - JOUR
T1 - Structural changes of short- and intermediate-range order in liquid arsenic under pressure
AU - Ohmura, Satoshi
AU - Chiba, Ayano
AU - Yanagawa, Yasuyuki
AU - Koura, Akihide
AU - Tsuji, Kazuhiko
AU - Shimojo, Fuyuki
PY - 2015/9/15
Y1 - 2015/9/15
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=84941769830&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84941769830&partnerID=8YFLogxK
U2 - 10.7566/JPSJ.84.094602
DO - 10.7566/JPSJ.84.094602
M3 - Article
AN - SCOPUS:84941769830
VL - 84
JO - Journal of the Physical Society of Japan
JF - Journal of the Physical Society of Japan
SN - 0031-9015
IS - 9
M1 - 094602
ER -