Nuclear quantum effect on the elasticity of ice VII under pressure: A path-integral molecular dynamics study
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arXiv
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| Main Authors: | , , , |
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| Format: | Preprint |
| Published: |
2023
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| _version_ | 1866929412193124352 |
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| author | Tsuchiya, Jun Shiga, Motoyuki Tsuneyuki, Shinji Thompson, Elizabeth C. |
| author_facet | Tsuchiya, Jun Shiga, Motoyuki Tsuneyuki, Shinji Thompson, Elizabeth C. |
| contents | We investigate the effect of nuclear quantum effects (NQEs) of hydrogen atoms on the elasticity of ice VII at high pressure and ambient temperature conditions using ab initio path-integral molecular dynamics (PIMD) calculations. We find that the NQEs of hydrogen contributes to the transition of ice VII from a static disordered structure to a dynamically disordered structure at pressures exceeding 40 GPa. This transition is marked by a discontinuous increase of the elastic constants. Comparison of ab initio molecular dynamics and PIMD calculations reveal that NQEs increase the elastic constants of ice by about 20% at 70 GPa and 300 K. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2307_14214 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Nuclear quantum effect on the elasticity of ice VII under pressure: A path-integral molecular dynamics study Tsuchiya, Jun Shiga, Motoyuki Tsuneyuki, Shinji Thompson, Elizabeth C. Materials Science Chemical Physics We investigate the effect of nuclear quantum effects (NQEs) of hydrogen atoms on the elasticity of ice VII at high pressure and ambient temperature conditions using ab initio path-integral molecular dynamics (PIMD) calculations. We find that the NQEs of hydrogen contributes to the transition of ice VII from a static disordered structure to a dynamically disordered structure at pressures exceeding 40 GPa. This transition is marked by a discontinuous increase of the elastic constants. Comparison of ab initio molecular dynamics and PIMD calculations reveal that NQEs increase the elastic constants of ice by about 20% at 70 GPa and 300 K. |
| title | Nuclear quantum effect on the elasticity of ice VII under pressure: A path-integral molecular dynamics study |
| topic | Materials Science Chemical Physics |
| url | https://arxiv.org/abs/2307.14214 |