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用固体与分子经验电子理论(EET)计算研究了微量元素Er,Zr添加到铝合金中产生的Al3Er和Al3(ZrxEr1-x)相的价电子结构,探讨了不同Zr含量对Al3(ZrxEr1-x)相各电子结构参数的影响。计算结果表明:随着Zr原子含量的增加,表征强度性能的最强键上的共价电子对数nα和相结构形成因子S会减小,这说明合金熔体凝固过程中Al3Er相优先析出,Al3(ZrxEr1-x)和Al3Zr相则在随后的热处理工艺过程中析出,而且Zr原子的添加对合金的强度影响不大;表征塑性性能的晶格电子密度参数ρ先增大后减小,说明Zr原子的加入对合金的塑性有明显的改善。
The valence electron structures of Al3Er and Al3 (ZrxEr1-x) phases produced by the addition of trace elements Er, Zr to aluminum alloys were studied by using solid and molecular empirical electron theory (EET). The effects of different Zr contents on Al3 (ZrxEr1- ) Phase of the electronic structure parameters. The calculated results show that the covalent electron pair number nα and the phase structure factor S on the strongest bond, which characterizes the strength properties, decrease with the increase of Zr atom content, indicating that Al3Er phase preferentially precipitates during the solidification of the alloy melt, Al3 (ZrxEr1-x) and Al3Zr phases are precipitated in the subsequent heat treatment process, and the addition of Zr atoms has little effect on the strength of the alloy; the lattice electron density parameter ρ characterizing the plastic properties first increases and then decreases, indicating that Addition of Zr atom obviously improves the plasticity of the alloy.