Pressure-induced Phase Transition of Confined Water from ab initio Molecular Dynamics Simulation

ORAL

Abstract

We present an ab initio molecular dynamics study of pressure induced melting of an ice thin film confined between two parallel metal surfaces. The ice-to-water phase transition has been observed at a pressure of roughly 0.5~GPa, when the film is compressed by 6.6 percent. The latter is in agreement with the volume change in the melting of bulk ice. The effects of non-adiabatic compression on the layer-dependent momentum distribution and the electronic redistribution at the interfaces are presented and discussed.

–

Authors

  • Sheng Meng

    Department of Applied Physics, Chalmers University of Technology and Gothenburg University, SE-412 96 Gothenburg, Sweden

  • E.G. Wang

    Institute of Physics, Chinese Academy of Sciences, P.O. Box 603, Beijing, 100080, PR China, Institute of Physics, CAS, Beijing 100080, China, Institute of Physics, Chinese Academy of Sciences, Beijing 100080, China

  • Shiwu Gao

    Department of Applied Physics, Chalmers University of Technology and Gothenburg University, SE-412 96 Gothenburg, Sweden