【摘要】 根据固体与分子经验电子理论 ,对TiB2 和ZrB2 相进行了价电子结构分析 ;采用键距差 (BLD)方法 ,计算了TiB2 和ZrB2 晶体中各键上的共价电子数。结果表明 :TiB2 和ZrB2 相是靠键距为 3a/3的B—B最强键连接的 ,该键上的共价电子数影响化合物的硬度。化合物的强度可由 η =nc/nT 来衡量更多还原

【Abstract】 The valence electron structures of TiB 2 and ZrB 2 phases were analyzed on the basis of YU’s empirical electron theory of solids and molecules. The valence electron number of each bond in TiB 2 and ZrB 2 phases was calculated by using bond length difference(BLD) method. The results showed that in unit cell of TiB 2 and ZrB 2 phases, the strongest bond is B—B bond(A bond), whose length is 3a/3, the valence electron number of the strongest bond has strong influence on the hardness of TiB 2 and ZrB 2 phases. The strength of TiB 2 and ZrB 2 phases may be judged by the ratio of n c to n T. [更多还原