应用EET理论和改进的TFD理论对Al-Mg-Si合金时效过程中析出的U1与U2相的原子成键和结合能进行计算.结果表明:两相晶胞中最强键和次强键都是Al-Si键,其键络比基体Al晶胞中的最强键络都强得多;两析出相晶胞中都以较强的Al-Si键构成主要键络骨架结构,起到增强基体键络强度、强化合金的作用.由于析出相U1比析出相U2具有更强的Al-Si键络结构,且结合能较大,因此,相对U2相来说,U1相更稳定.计算结果还表明:(001)Al//(110)U1相界面处电荷保持连续且连续性较好,界面应变能较低,界面较稳定;界面(001)Al// (010)U2处的面电荷密度偏离连续条件,因此在此界面处,应力较大,界面原子键匹配较差,界面储能(应变能)较高,容易成为新相形核、长大和裂纹萌生的地方.
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