The pressure induced phase transition of confined water from ab initio molecular dynamics simulation
Journal article, 2004

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 was observed at a pressure of roughly 0.5 GPa, when the film was compressed by 6.6%. The latter is in agreement with the volume change in the melting of bulk ice. The effects of nonadiabatic compression on the layer-dependent momentum distribution and the electronic redistribution at the interfaces are presented and discussed.

WAVE BASIS-SET

VYCOR GLASS

METALS

LIQUID WATER

INTERFACE

DENSITY-FUNCTIONAL THEORY

TOTAL-ENERGY CALCULATIONS

ICE

COMPUTER-SIMULATION

Author

Sheng Meng

Chalmers, Applied Physics, Materials and Surface Theory

Enge Wang

Shiwu Gao

University of Gothenburg

Other publications Research

JOURNAL OF PHYSICS-CONDENSED MATTER

Vol. 16 49 8851-8859

Subject Categories

Condensed Matter Physics

More information

Created

10/8/2017

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