First-principles calculations of the specific heats of cubic carbides and nitrides

Satoshi Iikubo, Hiroshi Ohtani, Mitsuhiro Hasebe

Research output: Contribution to journalArticle

18 Citations (Scopus)

Abstract

Calculated specific heats of several carbides and nitrides with a B1 structure have been compared with those of experimental data up to 3000 K. The specific heats at constant pressure are calculated with the quasiharmonic approximation, using phonon dispersions calculated from direct method, and pseudopotential plane-wave method. The calculated results of HfC, TaC, TiC, ZrC, and ZrN are in excellent agreement with the experimental data up to 3000 K. For NbC, TiN, and VC, the calculated results are also in excellent agreement with the experimental data up to 2000 K, while they show an excessive rise over the experimental data above 2000 K. The deviation of the calculation from the experiment at high temperature is caused by instability of the B1 structure or anharmonic effect.

Original languageEnglish
Pages (from-to)574-577
Number of pages4
JournalMaterials Transactions
Volume51
Issue number3
DOIs
Publication statusPublished - 2010 Mar 1
Externally publishedYes

Keywords

  • Carbide and nitride with B1 structure
  • First-principles calculations
  • Quasiharmonic approximation
  • Specific heat

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

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