論文

査読有り
2007年2月

The role of attractive many-body interaction in the gas-liquid transition of mercury

JOURNAL OF PHYSICS-CONDENSED MATTER
  • Hikaru Kitamura

19
7
開始ページ
1518
終了ページ
1527
記述言語
英語
掲載種別
研究論文(学術雑誌)
DOI
10.1088/0953-8984/19/7/072102
出版者・発行元
IOP PUBLISHING LTD

The equation of state for expanded fluid mercury based on the variational associating fluid theory is developed to elucidate the mechanisms of the gas liquid transition in terms of microscopic interatomic interaction. The theory describes the interaction of an atom with its neighbouring atoms through an effective many-body potential, which is constructed through quantum-chemical calculations of cohesive energies for selected geometries of clusters and bulk crystals. The overall feature of the observed gas - liquid coexistence curve is reproduced accurately without introducing phenomenological adjustable parameters. It is shown that the local aggregation of atoms produces a strong cohesive force due to a change in the local electronic states, which plays a crucial role in the gas - liquid transition. The predicted phase behaviour is consistent with the picture of inhomogeneous expansion, in which the average coordination number is nearly proportional to the average density along the coexistence curve.

リンク情報
DOI
https://doi.org/10.1088/0953-8984/19/7/072102
PubMed
https://www.ncbi.nlm.nih.gov/pubmed/22251578
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000244153100002&DestApp=WOS_CPL
ID情報
  • DOI : 10.1088/0953-8984/19/7/072102
  • ISSN : 0953-8984
  • PubMed ID : 22251578
  • Web of Science ID : WOS:000244153100002

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