(1. 江苏理工大学材料系， 镇江212013； 2. 浙江大学材料系， 杭州310027)
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31/2a/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。
关键字: 二硼化钛； 二硼化锆； 价电子结构； 硬度；强度
（1. Department of Materials Science, Jiangsu University of Science and Technology, Zhenjiang 212013, P.R.China;
2. Department of Materials Science, Zhejiang University, Hangzhou 310027, P.R.China）
Abstract:The valence electron structures of TiB2 and ZrB2 phases were analyzed on the basis of YU's empirical electron theory of solids and molecules. The valence electron number of each bond in TiB2 and ZrB2 phases was calculated by using bond length difference(BLD) method. The results showed that in unit cell of TiB2 and ZrB2 phases, the strongest bond is B—B bond(A bond), whose length is 31/2a/3， the valence electron number of the strongest bond has strong influence on the hardness of TiB2 and ZrB2 phases. The strength of TiB2 and ZrB2phases may be judged by the ratio of nc to nT.
Key words: TiB2; ZrB2; valence electron structure; hardness; strength
