A first principle study on the phase stability and chemical bonding of the 3d transition metal carbides

Yong Fan Zhang, Wei Lin, Wen Feng Wang, Jun Qian Li

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8 Scopus citations

Abstract

The electronic structures of MC compounds (M = 3d transition metal) in NaCl, CsCl and WC phases have been investigated by using the first principle method. The calculated results indicate that, the band structures of the MC compounds in the same phase are similar, and as a result of the rigid band model, we obtained the uniform distribution of the density of states (DOS) for MC compounds in three phases. According to the DOS value near the Fermi level and the calculated cohesive energy, the relative stability for three phases can be determined. For the MC compounds in CsCl phase, it exhibits the bad phase stability. For the MC compounds of Sc - V, the most stable phase is NaCl phase, and the WC phase is suitable for the MC compounds of Cr - Ni. Moreover, the chemical bonding of MC compounds in three phases has been studied by using the two-sublattice model, and their influences on the phase stability are also discussed.

Original languageEnglish (US)
Pages (from-to)1041-1048
Number of pages8
JournalActa Chimica Sinica
Volume62
Issue number11
StatePublished - Dec 1 2004

Keywords

  • Band structure
  • Chemical bonding
  • Phase stability
  • Transition metal carbide

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