X-ray spectra and electronic energy structure of carboaluminides Ti-Al-C

被引：0
|
作者：
V. V. Dyasov
I. Ya. Nikiforov
Yu. V. Ilyasov
机构：
[1] Don State Technical University,
来源：
Journal of Structural Chemistry | 2000年 / 41卷 / 3期
关键词：
Fermi Level; Titanium Carbide; XANES Spectrum; Antibonding State; Crystal Potential;
D O I：
10.1007/BF02741999
中图分类号：
学科分类号：
摘要：
The electronic energy structure, TiL2,3 X-ray emission, and TiL2j XANES spectra of diamond and titanium carboaluminides Ti-Al-C are calculated by the local coherent potential method in terms of multiple scattering theory. The cluster version of the MT approximation is used to calculate the crystal potential. The electronic energy structures of diamond and the ternary and binary titanium carbide systems are compared in a single approximation. The broadening of the hybridized band in Ti-Al-C is discussed and compared with the experimental CKα emission spectra. The specifics of chemical binding in the compounds is explained by delocalization of the carbon sp3 configuration and formation of a metal bond in carboaluminides.
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页码：409 / 417
页数：8
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