Affiliation:
1. Ehime University
2. Japan Atomic Energy Agency
3. The University of Tokyo Hongo
4. The University of the South
Abstract
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 path-integral molecular dynamics (PIMD) calculations. We find that the NQEs of hydrogen contribute to the transition of ice VII from a static disordered structure to a dynamically disordered structure at pressures exceeding 40 GPa. This transition is characterized by a nonlinear increase in the elastic constants. A comparison of molecular dynamics, and PIMD calculations shows that NQEs increase the elastic constants of ice by about 20% at 70 GPa and 300 K.
Published by the American Physical Society
2024
Funder
Japan Society for the Promotion of Science
Ministry of Education, Culture, Sports, Science and Technology
Japan Atomic Energy Agency
Publisher
American Physical Society (APS)
Cited by
2 articles.
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