First-principles calculation of structural, mechanical, magnetic and thermodynamic properties for γ-M23C6 (M = Fe, Cr) compounds

J. J. Han, C. P. Wang, X. J. Liu, Y. Wang, Zi Kui Liu

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Abstract

We report the results of our first-principles calculations of structural stability, mechanical, magnetic, and thermodynamic properties for γ-M 23C6 (M = Fe, Cr) compounds with each of the four metal Wyckoff sites being occupied in turn by Fe. The thermodynamic properties and the temperature dependence of the mechanical behavior of γ-M 23C6 compounds are investigated based on the quasi-harmonic Debye model. The results show that the thermodynamic properties of γ-M23C6 (M = Fe, Cr) compounds are more dependent on the position of Fe atoms than the amount of Fe.

Original languageEnglish (US)
Article number505503
JournalJournal of Physics Condensed Matter
Volume24
Issue number50
DOIs
StatePublished - Dec 19 2012

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Condensed Matter Physics

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