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First Principles Isothermal-Isobaric Centroid Molecular Dynamics Simulation of High Pressure Ices
https://repo.qst.go.jp/records/80885
https://repo.qst.go.jp/records/808850ab468f9-0806-47f1-a92b-113dac2ea1ba
| Item type | 会議発表用資料 / Presentation(1) | |||||
|---|---|---|---|---|---|---|
| 公開日 | 2020-11-05 | |||||
| タイトル | ||||||
| タイトル | First Principles Isothermal-Isobaric 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_c94f | |||||
| 資源タイプ | conference object | |||||
| 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 |
Ikeda, Takashi
× Ikeda, Takashi× Ikeda, Takashi |
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| 抄録 | ||||||
| 内容記述タイプ | Abstract | |||||
| 内容記述 | We performed Born-Oppenheimer (BO) centroid molecular dynamics (CMD) simulations in the NPT ensemble for high pressure ices VIII, VII, and X at 270 K to assess the performance of our implemented first principles isothermal-isobaric CMD. We observed that the crystal system of H2O ice successfully transforms from tetragonal to cubic at ~30 GPa in our isothermal-isobaric BO-CMD simulations by elevating pressure at 270 K, consistent with the transition from proton-ordered ice VIII to proton-disordered ice VII actually observed to occur in our simulations. Moreover, we found that our simulations are able to reproduce well both infrared and Raman spectra for high pressure ices in the frequency range above ~500 cm-1 once the adiabatic separation of the fictitious dynamics of the simulation cell from the intrinsic vibrations of H2O ices is achieved. These results indicate that our implemented BO-CMD in the NPT ensemble is capable of reproducing the characteristics of the pressure induced two transitions of ice VIII to ice VII and ice VII to ice X, which are triggered by quantum tunneling and zero-point fluctuations of the protons, respectively. | |||||
| 会議概要（会議名, 開催地, 会期, 主催者等） | ||||||
| 内容記述タイプ | Other | |||||
| 内容記述 | 4th QST International Symposium -Innovation from Quantum Materials Science- | |||||
| 発表年月日 | ||||||
| 日付 | 2020-11-04 | |||||
| 日付タイプ | Issued | |||||
