Phase stability of carbon clathrates at high pressure

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

Research output: Contribution to journalArticlepeer-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 languageEnglish
Article number063507
JournalJournal of Applied Physics
Volume107
Issue number6
DOIs
Publication statusPublished - 2010 Apr 14

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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