Abstract
The electron energy structure of the ternary carbide system Ti-Al-C having an NaCl-type lattice is calculated by the local-coherent-potential method within the framework of multiple scattering theory. The cluster version of multiple scattering approximation is used to calculate the crystal potential. The electron energy structures of ternary and binary titanium carbide systems are compared in one approximation. The hybridized band of the ternary carbide system is 2.7 eV broader than that of the binary system, resulting from the formation of a covalent bond between Al and C. Metallic interaction takes place in the ternary system, its fraction increasing with the concentration of the 3p impurity. The energies of the chemical bond in the ternary and binary titanium carbide phases and in diamond are compared, and they are also compared with experiment.
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Fiz. Tverd. Tela (St. Petersburg) 39, 211–215 (February 1997)
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Ilyasov, V.V., Nikiforov, I.Y. Computer simulation of the electronic structure and chemical bond in the ternary system Ti1−x AlxC. Phys. Solid State 39, 185–188 (1997). https://doi.org/10.1134/1.1130123
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DOI: https://doi.org/10.1134/1.1130123