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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。
The valence electron structure of the intermetallic compound Co6.3Nb6.7 was analyzed by the empirical electron theory of solid and molecule, and the melting point of the compound was calculated. The calculated melting point is consistent with the experiment. Calculations show that the valence electron structure of Co6.3Nb6.7 is closely related to its solid-state stability. The main effect on the melting point is the covalent electron logarithm at the strongest bond, which affects 99.7% of the total melting point. The role of the lattice electron is relatively weak, the contribution to the melting point only accounted for 8.2% of the total. Dull to electronic and magnetic items play a role in weakening.