High-pressure molecular phases of solid carbon dioxide

被引：77

作者：

Bonev, SA ^{[1
]}

Gygi, F ^{[1
]}

Ogitsu, T ^{[1
]}

Galli, G ^{[1
]}

机构：

[1] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA

来源：

PHYSICAL REVIEW LETTERS | 2003年 / 91卷 / 06期

关键词：

D O I：

10.1103/PhysRevLett.91.065501

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We present a theoretical study of solid CO2 up to 50 GPa and 1500 K using first-principles calculations. In this pressure-temperature range, interpretations of recent experiments have suggested the existence of CO2 phases which are intermediate between molecular and covalent-bonded solids. We reexamine the concept of intermediate phases in the CO2 phase diagram and propose instead molecular structures, which provide an excellent agreement with measurements.

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页数：4

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