تقرير
Nuclear quantum effect on the elasticity of ice VII under pressure: A path-integral molecular dynamics study
| العنوان: | Nuclear quantum effect on the elasticity of ice VII under pressure: A path-integral molecular dynamics study |
|---|---|
| المؤلفون: | Tsuchiya, Jun, Shiga, Motoyuki, Tsuneyuki, Shinji, Thompson, Elizabeth C. |
| سنة النشر: | 2023 |
| المجموعة: | Condensed Matter Physics (Other) |
| مصطلحات موضوعية: | Condensed Matter - Materials Science, Physics - Chemical Physics |
| الوصف: | 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. |
| نوع الوثيقة: | Working Paper |
| DOI: | 10.1103/PhysRevResearch.6.023302 |
| URL الوصول: | http://arxiv.org/abs/2307.14214 |
| رقم الأكسشن: | edsarx.2307.14214 |
| قاعدة البيانات: | arXiv |
| DOI: | 10.1103/PhysRevResearch.6.023302 |
|---|