title: First-principles calculation of structural, mechanical, magnetic and thermodynamic properties for γ-M23C6 (M = Fe, Cr) compounds.
abstract: We report the results of our first-principles calculations of structural stability, mechanical, magnetic, and thermodynamic properties for γ-M(23)C(6) (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(23)C(6) compounds are investigated based on the quasi-harmonic Debye model. The results show that the thermodynamic properties of γ-M(23)C(6) (M = Fe, Cr) compounds are more dependent on the position of Fe atoms than the amount of Fe.
authors.affiliation: Department of Materials Science and Engineering, College of Materials, Xiamen University, Xiamen 361005, People's Republic of China.
authors.forename: J J
authors.initials: JJ
authors.lastname: Han
authors.forename: C P
authors.initials: CP
authors.lastname: Wang
authors.forename: X J
authors.initials: XJ
authors.lastname: Liu
authors.forename: Y
authors.initials: Y
authors.lastname: Wang
authors.forename: Zi-Kui
authors.initials: ZK
authors.lastname: Liu