GENERALIZED FREE-ENERGY METHOD USED TO CALCULATE THE HIGH-PRESSURE, HIGH-TEMPERATURE PHASE-TRANSITION IN SOLID CO2

被引：34

作者：

KUCHTA, B ^{[1
]}

ETTERS, RD ^{[1
]}

机构：

[1] WROCLAW TECH UNIV,DEPT ORGAN & PHYS CHEM,PL-50370 WROCLAW,POLAND

来源：

PHYSICAL REVIEW B | 1993年 / 47卷 / 22期

关键词：

D O I：

10.1103/PhysRevB.47.14691

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Free-energy techniques are generalized to calculate phase transitions in solids at high pressures, using the constant-pressure Monte Carlo method with periodic, deformable boundary conditions. The procedures are then applied to CO2, and a room-temperature phase transition is found at P(t)=4.43+/-0.01 GPa, into an orthorhombic Cmca structure. The volume and entropy change on transition is found to be DELTAV=0.35 cm3/mole and DELTAS=0.07+/-0.14 cal/mol K.

引用

页码：14691 / 14695

页数：5

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