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  • 标题:Melting of ice under pressure
  • 本地全文:下载
  • 作者:Eric Schwegler ; Manu Sharma ; François Gygi
  • 期刊名称:Proceedings of the National Academy of Sciences
  • 印刷版ISSN:0027-8424
  • 电子版ISSN:1091-6490
  • 出版年度:2008
  • 卷号:105
  • 期号:39
  • 页码:14779-14783
  • DOI:10.1073/pnas.0808137105
  • 语种:English
  • 出版社:The National Academy of Sciences of the United States of America
  • 摘要:The melting of ice under pressure is investigated with a series of first-principles molecular dynamics simulations. In particular, a two-phase approach is used to determine the melting temperature of the ice-VII phase in the range of 10-50 GPa. Our computed melting temperatures are consistent with existing diamond anvil cell experiments. We find that for pressures between 10 and 40 GPa, ice melts as a molecular solid. For pressures above {approx}45 Gpa, there is a sharp increase in the slope of the melting curve because of the presence of molecular dissociation and proton diffusion in the solid before melting. The onset of significant proton diffusion in ice-VII as a function of increasing temperature is found to be gradual and bears many similarities to that of a type-II superionic solid.
  • 关键词:high pressure ; phase transitions ; water
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