ZrC和HfC的价电子结构及其性能研究

VALENCE ELECTRON STRUCTURE OF ZrC AND HfC PHASES AND THEIR EIGEN-PROPERTIES

根据固体与分子经验电子理论，对ＺｒＣ，ＨｆＣ相的价电子结构进行了定量分析，通过键距差（ＢＬＤ）方法，计算了ＺｒＣ，ＨｆＣ晶体中各键上的共价电子数．结果表明，ＺｒＣ，ＨｆＣ晶体都是靠键距为α／２的Ｚｒ—Ｃ，Ｈｆ—Ｃ最强键连接的，且该最强键是对称分布的，从而解释了ＺｒＣ。

The valence electron structure of ZrC and HfC phases were studied on the basis of Yu's empirical electron theory of solids and molecules. The values of valence electron on each bond in crystals were calculated by means of the method of bond length difference (BLD). The results show that the bonds between the nearest Zr—C and Hf—C atoms with bond length a/2 are the strongest ones, which distribute symmetrically. This explains the ultrahigh hardness of ZrC and HfC phases.