Mechanical stabilities of K 4 carbon and K 4-like NaC 2

Bin Wen, Seiichi Takami, Yoshiyuki Kawazoe, Tadafumi Adschiri

Research output: Contribution to journalArticlepeer-review

3 Citations (Scopus)

Abstract

The mechanical stabilities of K 4 carbon and K 4-like NaC 2 have been studied by performing first-principle calculations. Total energies as functions of isotropic deformations and volume-conserving tetragonal and trigonal deformations have been calculated. For K 4 carbon, the total energy shows a minimum for isotropic and trigonal deformations, but exhibits maxima for tetragonal deformation. In contrast, the total energy of K 4-like NaC 2 shows a minimum under all three deformations. These results indicate that K 4 carbon is not a metastable phase, but that K 4-like NaC 2 is a metastable phase. In addition, the heat of formation of K 4-like NaC 2 is discussed.

Original languageEnglish
Pages (from-to)1264-1267
Number of pages4
JournalJournal of Physics and Chemistry of Solids
Volume73
Issue number11
DOIs
Publication statusPublished - 2012 Nov

Keywords

  • A. Ceramics
  • C. Ab initio calculations
  • D. Thermodynamic properties

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics

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