应用基于价键理论和能带理论建立的固体与分子经验电子理论(EET)和改进的界面 TFD 理论,对Al-Mg-Si合金的β′析出相内部原子间的价电子成键及其与基体界面间形成的界面键络特征进行研究,计算该析出相的结合能、析出相与基体的界面能.计算结果表明:β′相的键络强度较pre-β″和β″相的有所减弱,因此,β′相对合金的强化作用没有β″相的显著;β′相界面处的电荷密度连续性较弱,使得界面结合较弱,相界面处内应力较大,界面结合不够稳定.本研究将合金宏观性能的研究追溯到原子成键的电子结构层次.
@@@@The atomic bonding, interface combined factor, crystal cohesive energy, interface energy between the precipitation with matrix were calculated using the empirical electronic theory in solid (EET) and the improved TFD theory which were established basis on bond theory to investigate the atomic bonding in interface between the matrix with β′ phase. The calculation results show that the atomic bonding ofβ′phase is less than that ofβ″, therefore the effect ofβ′phase strengthening for alloy is not stronger than that ofβ″. The electronic density continuous in interface between theβ′phase and matrix is poor, and also the atomic bonding in interface is weaker, and makes the inner stress larger, and the combination of interface is not stable. The research for the macro-property of alloy goes back to the electronic scale of atomic bonding.
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