STUDY ON STRUCTURE AND PROPERTY OF Nb-DOPED TiC CERAMIC WITH QUANTUM CHEMISTRY CALCULATIONS
来源期刊：Journal Of Wuhan University Of Technology Materials Science Edition1994年第4期
论文作者：闵新民 蔡克峰 南策文 袁润章
文章页码：63 - 71
摘 要：<正>Nb-doped TiC ceramic,or (NbyTi1-y) Cx, inwhich amount of Nb element added is increased from zero to40Wt.%, synthisized with self propagating high temperaturesynthesis, is studicd with SCF-Xa-DV,a quantum chemistry cal-culating method. The chemical bonding is studied to discuss therelation between structrues and properties. Several classes ofmodels in which there is no vacancy,one vacancy or two vacan-cies have been calculated. From the calculated results of bond or-der, a measure of covalent bond strength, and molecule orbitalcontotr map, it is concluded that when Nb element added in-creases, the vacancies increase correspondinigly, the covalent com-ponent of chemical bonds of the samples decreases while the met-al-bonding component increases, so the hardness and resistanceof the samples decrease.
闵新民，蔡克峰，南策文，袁润章
摘 要：<正>Nb-doped TiC ceramic,or (NbyTi1-y) Cx, inwhich amount of Nb element added is increased from zero to40Wt.%, synthisized with self propagating high temperaturesynthesis, is studicd with SCF-Xa-DV,a quantum chemistry cal-culating method. The chemical bonding is studied to discuss therelation between structrues and properties. Several classes ofmodels in which there is no vacancy,one vacancy or two vacan-cies have been calculated. From the calculated results of bond or-der, a measure of covalent bond strength, and molecule orbitalcontotr map, it is concluded that when Nb element added in-creases, the vacancies increase correspondinigly, the covalent com-ponent of chemical bonds of the samples decreases while the met-al-bonding component increases, so the hardness and resistanceof the samples decrease.
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