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Journal of Structural Chemistry

2008 year, number 5

Electronic structure and chemical bond in carbides crystallizing in the Fe-W-C system

A. V. Ilyasov, A. A. Ryzhkin, V. V. Ilyasov
Keywords: electronic energy structure, chemical bonding
Pages: 827-834


The electronic energy structure of MC, M6C, and M12C carbide systems and iron martensite in the absence of spin polarization was studied by the local coherent potential method using the cluster version of the МТ approximation in terms of multiple scattering theory. The local partial density of the electronic states of atoms in crystals was calculated and their electronic structures were compared. The peculiarities of chemical bonding in crystals are discussed.