Co63Nb67晶体的价电子结构分析和熔点计算

 应用固体与分子经验电子理论分析了金属间化合物Co63Nb67的价电子结构，并计算了化合物的熔点，熔点计算值与实验一致。计算表明，Co63Nb67的价电子结构与其固相稳定性密切相关，对熔点起主要作用的是最强键上的共价电子对数，其对熔点的影响占总量的997%。晶格电子项作用比较弱，对熔点的贡献仅占总量的82%。哑对电子和磁电子项起削弱作用。

Analysis of Valence Electron Structure and Calculation of Melting Point of Co63Nb67

The valence electron structures of Co63Nb67 alloy have been investigated with empirical electron theory of solids and molecules. And the melting point has been calculated according to the valence electron structures. The theoretical value fits the experimental value well. Based on the analysis of the calculated results, the valence electron structures of Co63Nb67 alloy have closely related to its solid phase stabilities. The melting point is mostly related to the numbers of covalence electron pair distribution along the strongest bond and the contribution of covalence electrons to melting point accounts for 997 percent of totality. However, the contribution of the lattice electrons to the melting point is very small and only accounts for 82 percent. The melting point decreases with increasing the dumbbell electrons and magnetic electrons, moreover, contributions of both of these electrons account for 82 percent of totality only.