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、Al3 Cu4、Al2Cu3,界面反应生成相预测结果与实验结果吻合.
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