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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,HfC相本质上具有超高硬度的原因
The valence electron structures of ZrC and HfC phases were quantitatively analyzed according to solid and molecular empirical electron theory. The number of covalent electrons on each bond in ZrC and HfC crystals was calculated by the bond distance difference (BLD) method. The results show that both ZrC and HfC crystals are connected by Zr-C and Hf-C strongest bond of α / 2, and the strongest bond is symmetrical, which explains that ZrC and HfC phases are intrinsically The reasons for the high hardness