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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
The valence electron structures of TiB2 and ZrB2 phases were analyzed based on the empirical electron theory of solids and molecules. The number of covalent electrons on each bond in TiB2 and ZrB2 crystals was calculated by the bond distance difference (BLD) method. The results show that the TiB2 and ZrB2 phases are connected by the strongest bond of B-B with a bond distance of 3a / 3. The number of covalent electrons on the bond affects the hardness of the compound. The intensity of a compound can be measured by η = nc / nT