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First‐principles study of structural, elastic, and electronic properties of M 23 C 6 and MC carbides ( M = R u, Rh, Pd, Os, Ir, and Pt)
Author(s) -
Medvedeva N. I.,
Ivanovskii A. L.
Publication year - 2014
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201349062
Subject(s) - carbide , materials science , structural stability , density functional theory , lattice constant , crystallography , electronic structure , thermodynamics , chemistry , computational chemistry , metallurgy , physics , structural engineering , diffraction , optics , engineering
Abstract Using first‐principles calculations within the density functional theory we studied the electronic structure, elastic properties, and stability of M 23 C 6 carbides, where M are the platinum‐metals: Ru, Rh, Pd, Os, Ir, or Pt. The lattice constants, elastic parameters, formation energies, and densities of states of M 23 C 6 were compared with those for mono‐carbides MC. We demonstrated that these carbides have the positive formation energies and predicted the mechanically stable phases. We found that M 23 C 6 carbides are energetically more favorable than the corresponding MC carbides due to the stronger M–M interactions in M 23 C 6 . Mechanically stable and unstable M 23 C 6 and MC carbides.