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Effect of Valence Electron Concentration on Elastic Properties of 4d Transition Metal Carbides MC (M = Y, Zr, Nb, and Rh)
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  • Effect of Valence Electron Concentration on Elastic Properties of 4d Transition Metal Carbides MC (M = Y, Zr, Nb, and Rh)
저자명
Kang. Dae-Bok
간행물명
Bulletin of the Korean Chemical Society
권/호정보
2013년|34권 7호|pp.2171-2175 (5 pages)
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이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
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기타언어초록

The electronic structure and elastic properties of the 4d transition metal carbides MC (M = Y, Zr, Nb, Rh) were studied by means of extended H$ddot{u}$ckel 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.