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应用固体与分子经验电子理论,计算了Al-Cu系各相的价电子结构、键能、结合能、形成焓和有效生成热,并应用计算结果对Al/Cu固相界面的扩散反应进行了预测。结果表明,在Al/Cu固相界面扩散反应的初始阶段,Cu为限制元素,根据初生相有效生成热判据,Al2Cu相在Al/Cu界面最先生成;随界面缺陷消失和Al2Cu相层形成,界面有效元素浓度不断提高,热力学驱动力将超过动力学限制,在保温时间足够长情况下,后续相将按照热力学驱动力的大小依次生成Al4Cu9、AlCu、Al3Cu4、Al2Cu3,界面反应生成相预测结果与实验结果吻合。
Based on the empirical electron theory of solid and molecule, the valence electron structure, bond energy, binding energy, enthalpy of formation and effective heat generation of each Al-Cu phase were calculated. The diffusion reaction of Al / Cu solid phase interface prediction. The results show that Cu is the limiting element in the initial stage of Al / Cu solid-state interfacial diffusion reaction, and the Al2Cu phase is the first to be formed at the Al / Cu interface according to the effective thermal criterion of the primary phase. , The concentration of effective elements in the interface is continuously increased and the driving force of thermodynamics will exceed the kinetic limit. In the case of sufficiently long holding time, subsequent phases will generate Al4Cu9, AlCu, Al3Cu4 and Al2Cu3 in sequence according to the driving force of thermodynamics, And the experimental results match.