Phase stability of carbon clathrates at high pressure

Jian Tao Wang; Changfeng Chen; Ding Sheng Wang; H. Mizuseki; Y. Kawazoe

doi:10.1063/1.3359682

Phase stability of carbon clathrates at high pressure

Jian Tao Wang, Changfeng Chen, Ding Sheng Wang, H. Mizuseki, Y. Kawazoe

New Industry Creation Hatchery Center (NICHe)

Research output: Contribution to journal › Article › peer-review

28 Citations (Scopus)

Abstract

Group-IV element clathrates have attracted considerable interest in recent years. Here, we report an ab initio study on the structural stability of carbon clathrates at high pressure and identify fcc- C136 clathrate as the third most stable carbon phase after cubic diamond and hexagonal graphite. A pressure-induced phase transition is predicted to occur around 17 GPa from hexagonal graphite to fcc- C136, which is more stable than other carbon clathrates such as hex- C40 and sc- C46, and the recently predicted metastable M -carbon up to 26 GPa. Phonon dispersion calculations confirm the dynamic stability of fcc- C136 as well as diamond.

Original language	English
Article number	063507
Journal	Journal of Applied Physics
Volume	107
Issue number	6
DOIs	https://doi.org/10.1063/1.3359682
Publication status	Published - 2010 Apr 14

ASJC Scopus subject areas

Physics and Astronomy(all)

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abstract = "Group-IV element clathrates have attracted considerable interest in recent years. Here, we report an ab initio study on the structural stability of carbon clathrates at high pressure and identify fcc- C136 clathrate as the third most stable carbon phase after cubic diamond and hexagonal graphite. A pressure-induced phase transition is predicted to occur around 17 GPa from hexagonal graphite to fcc- C136, which is more stable than other carbon clathrates such as hex- C40 and sc- C46, and the recently predicted metastable M -carbon up to 26 GPa. Phonon dispersion calculations confirm the dynamic stability of fcc- C136 as well as diamond.",

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AU - Wang, Jian Tao

AU - Chen, Changfeng

AU - Wang, Ding Sheng

AU - Mizuseki, H.

AU - Kawazoe, Y.

PY - 2010/4/14

Y1 - 2010/4/14

N2 - Group-IV element clathrates have attracted considerable interest in recent years. Here, we report an ab initio study on the structural stability of carbon clathrates at high pressure and identify fcc- C136 clathrate as the third most stable carbon phase after cubic diamond and hexagonal graphite. A pressure-induced phase transition is predicted to occur around 17 GPa from hexagonal graphite to fcc- C136, which is more stable than other carbon clathrates such as hex- C40 and sc- C46, and the recently predicted metastable M -carbon up to 26 GPa. Phonon dispersion calculations confirm the dynamic stability of fcc- C136 as well as diamond.

AB - Group-IV element clathrates have attracted considerable interest in recent years. Here, we report an ab initio study on the structural stability of carbon clathrates at high pressure and identify fcc- C136 clathrate as the third most stable carbon phase after cubic diamond and hexagonal graphite. A pressure-induced phase transition is predicted to occur around 17 GPa from hexagonal graphite to fcc- C136, which is more stable than other carbon clathrates such as hex- C40 and sc- C46, and the recently predicted metastable M -carbon up to 26 GPa. Phonon dispersion calculations confirm the dynamic stability of fcc- C136 as well as diamond.

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