Pressure-dependent mechanical stability of simple cubic carbon

Bin Wen, Seiichi Takami, Yoshiyuki Kawazoe, Tadafumi Adschiri

Research output: Contribution to journalArticlepeer-review

5 Citations (Scopus)

Abstract

The pressure-dependent energetic and mechanical stabilities of simple cubic carbon were studied using first-principles calculations. The enthalpies of graphite, diamond, BC8, and simple cubic carbon were calculated, and it was found that simple cubic carbon was the most energetically stable polytype above 2700 GPa. Elastic constants were calculated as a function of pressure. Simple cubic carbon was mechanically unstable below 400 GPa, but became mechanically stable above 400 GPa. Our calculated results also indicated that the bulk module of simple cubic carbon increased linearly with increasing pressure.

Original languageEnglish
Pages (from-to)2654-2657
Number of pages4
JournalPhysica B: Condensed Matter
Volume406
Issue number13
DOIs
Publication statusPublished - 2011 Jul 1

Keywords

  • First-principles
  • Mechanical stability
  • Simple cubic carbon

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Electrical and Electronic Engineering

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