Cr对铜价电子结构及性能影响

利用改进计算的含溶质晶胞的点阵常数对Cu-Cr晶胞的相空间价电子结构进行计算,并在此基础上定义了表征合金相性能的相结构因子nN、F、nA和ρLv。计算结果表明:合金元素Cr的溶入后,Cu-Cr混合晶胞的nN和F为3413和55.7268,相比纯铜晶胞有了极大幅度的极高,从而使合金的稳定性大大增强;同时最强键共用电子对数nA由0.3754增加至0.4912,大大强化了铜基体;但表征合金导电性的ρLv有所下降。计算结果及理论分析与实际相吻合,从而从价电子结构层次解释了合金宏观层面所表现出的性能。

Effect of Cr on electron structure and properties of copper

Using the the improved lattice constant of solid solution,the valence electron structure of Cu-Cr cell was calculated,and the phase structure factors of nN,F,nA and ρLv were defined based on the valence electron structure.With the addition of Cr,the phase structure factors nN and F of Cu-Cr cell are 3413 and 55.7268,respectively,which increases greatly compared with those of copper cell,and the stability of the alloy is enhanced.nA is increased from 0.3754 to 0.4912 due to the addition of Cr,which greatly strengthens copper matrix.But the addition of Cr makes ρLv decrease and damage for conductivity of the alloy.The calculated results and theoretical analysis are consistent with the experiment,and the properties of copper alloy are explained by the electron structure.