Thermodynamic stability of hexagonal and cubic ices

被引：22

作者：

Tanaka, H

Okabe, I

机构：

[1] Department of Polymer Chemistry, Graduate School of Engineering, Kyoto University, Sakyo

来源：

CHEMICAL PHYSICS LETTERS | 1996年 / 259卷 / 5-6期

关键词：

D O I：

10.1016/0009-2614(96)00824-X

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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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页码：593 / 598

页数：6

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