このエントリーをはてなブックマークに追加
ID 60790
フルテキストURL
fulltext.pdf 2.51 MB
著者
Adachi, Yuji Graduate School of Natural Sciences, Okayama University
Koga, Kenichiro 2Department of Chemistry, Okayama University ORCID Kaken ID publons researchmap
抄録
We report a molecular dynamics simulation study of dense ice modeled by the reactive force field (ReaxFF) potential, focusing on the possibility of phase changes between crystalline and plastic phases as observed in earlier simulation studies with rigid water models. It is demonstrated that the present model system exhibits phase transitions, or crossovers, among ice VII and two plastic ices with face-centered cubic (fcc) and body-centered cubic (bcc) lattice structures. The phase diagram derived from the ReaxFF potential is different from those of the rigid water models in that the bcc plastic phase lies on the high-pressure side of ice VII and does the fcc plastic phase on the low-pressure side of ice VII. The phase boundary between the fcc and bcc plastic phases on the pressure, temperature plane extends to the high-temperature region from the triple point of ice VII, fcc plastic, and bcc plastic phases. Proton hopping, i.e., delocalization of a proton, along between two neighboring oxygen atoms in dense ice is observed for the ReaxFF potential but only at pressures and temperatures both much higher than those at which ice VII–plastic ice transitions are observed.
備考
This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in Yuji Adachi and Kenichiro Koga Structure and phase behavior of highdensity ice from molecular-dynamics simulations with the ReaxFF potential. J. Chem. Phys. 153, 114501 (2020) and may be found at https://doi.org/10.1063/5.0016565.
発行日
2020-09-16
出版物タイトル
Journal of Chemical Physics
153巻
11号
出版者
American Institute of Physics
開始ページ
114501
ISSN
0021-9606
NCID
AA00694991
資料タイプ
学術雑誌論文
著作権者
© 2020 Author(s)
論文のバージョン
publisher
PubMed ID
DOI
Web of Science KeyUT
関連URL
isVersionOf https://doi.org/10.1063/5.0016565
助成機関名
Japan Society for the Promotion of Science
助成番号
26287099
18KK0151