The pressure induced phase transition of confined water from ab initio molecular dynamics simulation
Artikel i vetenskaplig tidskrift, 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

Författare

Sheng Meng

Chalmers, Teknisk fysik, Material- och ytteori

Enge Wang

Shiwu Gao

Göteborgs universitet

JOURNAL OF PHYSICS-CONDENSED MATTER

Vol. 16 8851-8859

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