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) | Zendy

Medvedeva N. I. | Zendy; Ivanovskii A. L. | Zendy

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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

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.

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