Thermodynamics of high-pressure ice polymorphs: ices III and V

被引：7

作者：

Tchijov, V

Ayala, RB

Leon, GC

Nagornov, O

机构：

[1] Univ Nacl Autonoma Mexico, Ctr Invest Teor, Fac Estudios Super Cuautitlan, Mexico City 54700, DF, Mexico

[2] State Univ, Moscow Engn Phys Inst, Moscow 115409, Russia

来源：

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS | 2004年 / 65卷 / 07期

关键词：

thermodynamic properties; phase transitions; high pressure;

D O I：

10.1016/j.jpcs.2004.02.008

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Thermodynamic properties of high-pressure ice polymorphs, ices III and V, are studied theoretically. The results of TIP4P molecular dynamics simulations in the NPT ensemble are used to calculate the temperature dependence of the specific volume of ices III and V at pressures 0.25 and 0.5 GPa, respectively. New P-V-T equations of state of ices III and V are derived using a method generalizing the one proposed by Fei et al. [J. Chem. Phys. 99 (1993) 5369], and new results concerning the equilibrium phase transitions ice III-water and ice V-water are presented. (C) 2004 Elsevier Ltd. All rights reserved.

引用

页码：1277 / 1283

页数：7

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