High-pressure molecular phases of solid carbon dioxide
Materials Science
2009-11-10 v1
Abstract
We present a theoretical study of solid carbon dioxide up to 50GPa and 1500K 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.
Cite
@article{arxiv.cond-mat/0305370,
title = {High-pressure molecular phases of solid carbon dioxide},
author = {S. A. Bonev and F. Gygi and T. Ogitsu and G. Galli},
journal= {arXiv preprint arXiv:cond-mat/0305370},
year = {2009}
}
Comments
4 pages, 4 figures, revtex4, submitted to Phys. Rev. Lett