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The pressure induced phase transition of confined water from ab initio molecular dynamics simulation

Sheng Meng (Institutionen för teknisk fysik, Material- och ytteori) ; Enge Wang ; Shiwu Gao
JOURNAL OF PHYSICS-CONDENSED MATTER Vol. 16 (2004), 49, p. 8851-8859.
[Artikel, refereegranskad vetenskaplig]

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.

Nyckelord: DENSITY-FUNCTIONAL THEORY; TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; LIQUID WATER; VYCOR GLASS; COMPUTER-SIMULATION; ICE; INTERFACE; METALS



Denna post skapades 2007-10-29. Senast ändrad 2010-01-26.
CPL Pubid: 58922

 

Institutioner (Chalmers)

Institutionen för teknisk fysik, Material- och ytteori (1900-2015)
Institutionen för fysik (GU) (GU)

Ämnesområden

Ytor och mellanytor
Elektronstruktur
Struktur- och vibrationsfysik

Chalmers infrastruktur