High-pressure molecular phases of solid carbon dioxide.
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.
Bonev
S A
SA
Lawrence Livermore National Laboratory, University of California, Livermore, California 94550, USA.
Gygi
F
F
Ogitsu
T
T
Galli
G
G