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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 34, Number 7
BKCSDE 34(7)
July 20, 2013 

Effect of Valence Electron Concentration on Elastic Properties of 4d Transition Metal Carbides MC (M = Y, Zr, Nb, and Rh)
Dae-Bok Kang
Electronic structure, Elastic properties, Transition metal carbides
The electronic structure and elastic properties of the 4d transition metal carbides MC (M = Y, Zr, Nb, Rh) were studied by means of extended Hückel tight-binding band electronic structure calculations. As the valence electron population of M increases, the bulk modulus of the MC compounds in the rocksalt structure does not increase monotonically. The dominant covalent bonding in these compounds is found to be M-C bonding, which mainly arises from the interaction between M 4d and C 2p orbitals. The bonding characteristics between M and C atoms affecting the variation of the bulk modulus can be understood on the basis of their electronic structure. The increasing bulk modulus from YC to NbC is associated with stronger interactions between M 4d and C 2p orbitals and the successive filling of M 4d-C 2p bonding states. The decreased bulk modulus for RhC is related to the partial occupation of Rh-C antibonding states.
2171 - 2175
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