論文

査読有り 筆頭著者 責任著者
1997年6月

Molecular dynamics simulation study of the behavior of molecular crystal tin tetraiodide under hydrostatic pressure

JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN
  • K Fuchizaki
  • ,
  • M Isobe
  • ,
  • Y Fujii
  • ,
  • K Sato
  • ,
  • N Hamaya

66
6
開始ページ
1575
終了ページ
1578
記述言語
英語
掲載種別
研究論文(学術雑誌)
DOI
10.1143/JPSJ.66.1575
出版者・発行元
PHYSICAL SOC JAPAN

Isothermal-isobaric molecular dynamics simulations of molecular crystal SnI4 are carried out based on a model consisting of rigid tetrahedral molecules interacting via van der Waals forces. The hehavior of the crystal upon an increase in pressure is satisfactorily reproduced on both microscopic and macroscopic scales in the pressure regime in which the low-pressure phase is stable. In particular the compression curve obtained is in excellent agreement with the experimentally determined one. Upon further increase in pressure, however. no symmetry change is detected in the present simulations over the pressure regime in which the phase transformation and the subsequent solid state amorphization are experimentally found to take place.

リンク情報
DOI
https://doi.org/10.1143/JPSJ.66.1575
CiNii Articles
http://ci.nii.ac.jp/naid/110001978155
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:A1997XH55500002&DestApp=WOS_CPL
ID情報
  • DOI : 10.1143/JPSJ.66.1575
  • ISSN : 0031-9015
  • CiNii Articles ID : 110001978155
  • Web of Science ID : WOS:A1997XH55500002

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