Abstract
The pressure-induced transitions from molecular to nonmolecular CO2 crystals are systematically investigated by using first-principles lattice dynamics calculations. Geometrically, likely transition pathways are derived from the dynamical instability of the molecular crystals under high pressures. Layered CO2 crystals composed of a two-dimensional network of corner-sharing CO4 tetrahedra are proposed as metastable products of high-pressure phases obtained through the transition pathways. The layered crystals are similar to phase VI in geometry and Raman spectrum.
Keywords
MetastabilityPhase transitionRaman spectroscopyPhysicsMaterials scienceCrystallographyTetrahedronLattice (music)Condensed matter physicsChemistryOpticsQuantum mechanics
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Publication Info
- Year
- 2008
- Type
- article
- Volume
- 77
- Issue
- 18
- Citations
- 75
- Access
- Closed
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Atsushi Togo,
Fumiyasu Oba,
Isao Tanaka
(2008).
Transition pathway of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi mathvariant="normal">C</mml:mi><mml:msub><mml:mi mathvariant="normal">O</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>crystals under high pressures.
Physical Review B
, 77
(18)
.
https://doi.org/10.1103/physrevb.77.184101
Identifiers
- DOI
- 10.1103/physrevb.77.184101