Thermodynamic stability of hexagonal and cubic ices

Hideki Tanaka; Ichiro Okabe

doi:10.1016/0009-2614(96)00824-X

Thermodynamic stability of hexagonal and cubic ices

Hideki Tanaka, Ichiro Okabe

Research output: Contribution to journal › Article › peer-review

18 Citations (Scopus)

Abstract

The thermodynamic stability of hexagonal and cubic ices are examined by evaluating the free energies of those two phases over a wide range of temperature. One hundred proton-disordered configurations are generated for each form of ice, and a lattice dynamics calculation is applied. It is shown that the free energy of hexagonal ice is about 100 J mol^-1 lower than that of cubic ice, and therefore more stable in the calculated temperature range (53-273 K). This is in agreement with experiment.

Original language	English
Pages (from-to)	593-598
Number of pages	6
Journal	Chemical Physics Letters
Volume	259
Issue number	5-6
DOIs	https://doi.org/10.1016/0009-2614(96)00824-X
Publication status	Published - Sept 13 1996
Externally published	Yes

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1016/0009-2614(96)00824-X

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abstract = "The thermodynamic stability of hexagonal and cubic ices are examined by evaluating the free energies of those two phases over a wide range of temperature. One hundred proton-disordered configurations are generated for each form of ice, and a lattice dynamics calculation is applied. It is shown that the free energy of hexagonal ice is about 100 J mol-1 lower than that of cubic ice, and therefore more stable in the calculated temperature range (53-273 K). This is in agreement with experiment.",

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AB - The thermodynamic stability of hexagonal and cubic ices are examined by evaluating the free energies of those two phases over a wide range of temperature. One hundred proton-disordered configurations are generated for each form of ice, and a lattice dynamics calculation is applied. It is shown that the free energy of hexagonal ice is about 100 J mol-1 lower than that of cubic ice, and therefore more stable in the calculated temperature range (53-273 K). This is in agreement with experiment.

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Thermodynamic stability of hexagonal and cubic ices

Abstract

ASJC Scopus subject areas

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