Nuclear quantum effect on the elasticity of ice VII under pressure: A path-integral molecular dynamics study

Author:

Tsuchiya Jun1ORCID,Shiga Motoyuki2ORCID,Tsuneyuki Shinji3,Thompson Elizabeth C.4ORCID

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)

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