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ID 57362
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Author
Matsui, Takahiro Graduate School of Natural Science and Technology, Okayama University
Yagasaki, Takuma Research Institute for Interdisciplinary Science, Okayama University ORCID Kakenhi
Matsumoto, Masakazu Research Institute for Interdisciplinary Science, Okayama University ORCID Kakenhi
Tanaka, Hideki Research Institute for Interdisciplinary Science, Okayama University ORCID Kakenhi
Abstract
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.
Published Date
2019-01-23
Publication Title
Journal of Chemical Physics
Volume
volume150
Issue
issue4
Publisher
American Institute of Physics
Start Page
041102
ISSN
00219606
NCID
AA00694991
Content Type
Journal Article
language
英語
OAI-PMH Set
岡山大学
Copyright Holders
Copyright (2019) Author(s).
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isVersionOf https://doi.org/10.1063/1.5083021