Al-Cu合金{001}_(GP)//{001}_α界面价电子结构分析

Analysis on the Valence Electron Structure of {001}_(GP)//{001} _α Interface in Al-Cu Alloy

基于EET理论和Gerold的Al-Cu合金GP区终态原子结构模型,研究了GP区、基体α相的价电子结构,计算了GP区与基体α相形成的界面{001}GP//{001}α的价电子结构。结果表明:GP区的(001)面内外层电子密度差Δρ相差很小,只有1.81%,GP区内外的连续性很好;GP区的(001)面内层、外层与基体α之间的电子密度差Δρ分别为6.29%与4.48%,平均电子密度差为5.38%,(001)α-Al//(001)GP界面连续性很好;GP区的(100)面与基体α之间的电子密度差Δρ为64.13%,(001)α-Al//(100)GP界面连续性较差;GP区向θ″相转变时,θ″相在GP区的(100)面形成比在(001)面形成容易。

According to the Empirical Electron Theory of Solids and Molecules and Gerold’sterminal-state atom model of GP zone, the valence electron structures of GP zone and the matrix α were studied, and then the valence electron structure of their interface {001} GP //{001} α was calculated. The results show that the electron density difference Δρ of (001) surface of GP zone between inner and outer layer is only 1.81%, and the continuity of inner and outer layer of GP zone is good. The electron density difference Δρ of (001) surface of GP zone between inner layer and the matrix α is 6.29%, and that of outer layer is 4.48%, and the average electron density difference Δρ is 5.38%, which means the continuity of (001) α-Al //(001) GP is good. The electron density difference Δρ between (100) surface of GP zone and the matrix α is 64.13%, so the continuity of (001) α-Al //(100) GP is poor. When GP zone changes into the phase of θ″, θ″ forms more easily on the surface of (100) of GP zone than that of (001).