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First principles centroid molecular dynamics simulation of high pressure ices
https://repo.qst.go.jp/records/48576
https://repo.qst.go.jp/records/485769bcc42c5-ef7c-487c-8464-b7e27ee8073d
| Item type | 学術雑誌論文 / Journal Article(1) | |||||
|---|---|---|---|---|---|---|
| 公開日 | 2018-03-15 | |||||
| タイトル | ||||||
| タイトル | First principles centroid molecular dynamics simulation of high pressure ices | |||||
| 言語 | ||||||
| 言語 | eng | |||||
| 資源タイプ | ||||||
| 資源タイプ識別子 | http://purl.org/coar/resource_type/c_6501 | |||||
| 資源タイプ | journal article | |||||
| アクセス権 | ||||||
| アクセス権 | metadata only access | |||||
| アクセス権URI | http://purl.org/coar/access_right/c_14cb | |||||
| 著者 |
池田, 隆司
× 池田, 隆司× 池田 隆司 |
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| 抄録 | ||||||
| 内容記述タイプ | Abstract | |||||
| 内容記述 | The nuclear quantum effects (NQEs) on the structural, elastic, electronic, and vibrational properties of high pressure ices (HPIs) VIII, VII, and X at 270 K were investigated via first principles centroid molecular dynamics (CMD). Our simulations clearly show that even at relatively high temperature of 270 K, the NQEs play a definite role in the pressure-induced proton order (ice VIII)-disorder (ice VII) transition occurring at ~30 GPa in our H2O ice and the subsequent transition to the symmetric phase ice X suggested to occur at ~80 GPa. The internal pressure computed at constant NVT conditions shows that the NQEs manifest themselves in the equation of state of HPIs. Our employed approach based on first principles CMD for computing vibrational spectra is proved to be able to reproduce well the overall features of the measured infrared and Raman spectra. | |||||
| 書誌情報 |
The Journal of Chemical Physics 巻 148, 号 10, p. 102332-1-102332-8, 発行日 2018-01 |
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| 出版者 | ||||||
| 出版者 | AIP Publishing | |||||
| ISSN | ||||||
| 収録物識別子タイプ | ISSN | |||||
| 収録物識別子 | 0021-9606 | |||||
| DOI | ||||||
| 識別子タイプ | DOI | |||||
| 関連識別子 | 10.1063/1.5003055 | |||||
| 関連サイト | ||||||
| 識別子タイプ | DOI | |||||
| 関連識別子 | https://doi.org/10.1063/1.5003055 | |||||
| 関連名称 | https://doi.org/10.1063/1.5003055 | |||||
