Phase diagram of ice polymorphs under negative pressure considering the limits of mechanical stability

• Matsui, Takahiro

• Yagasaki, Takuma

• Matsumoto, Masakazu

• Tanaka, Hideki

抄録

Thermodynamic and mechanical stabilities of various ultralow-density ices are examined using computer simulations to construct the phase diagram of ice under negative pressure. Some ultralow-density ices, which were predicted to be thermodynamically metastable under negative pressures on the basis of the quasi-harmonic approximation, can exist only in a narrow pressure range at very low temperatures because they are mechanically fragile due to the large distortion in the hydrogen bonding network. By contrast, relatively dense ices such as ice Ih and ice XVI withstand large negative pressure. Consequently, various ices appear one after another in the phase diagram. The phase diagram of ice under negative pressure exhibits a different complexity from that of positive pressure because of the mechanical instability.

収録刊行物

• Journal of Chemical Physics

  Journal of Chemical Physics 150 (4), 041102-, 2019-01-23

  American Institute of Physics

キーワード

• Physical and Theoretical Chemistry
• General Physics and Astronomy

詳細情報

• CRID: 1050283688735134848
• NII論文ID: 120006732043
• NII書誌ID: AA00694991
• ISSN: 00219606
• ISSN: 10897690
• DOI: 10.1063/1.5083021
• Web Site: https://ousar.lib.okayama-u.ac.jp/57362
• Web Site: https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/1.5083021/15552919/041102_1_online.pdf
• 本文言語コード: en
• 資料種別: journal article
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