To evaluate the alloying effect on Al–Li alloy, we conduct a theoretical exploration to predict the behaviors of Sc and Cu segregation to Al/δ′ interface. The results show that Sc tends to segregation at Al₃Li layer by substituting Li atom, while Cu prefers to replace Al atom of Al layer at the interface. The improvement of interface strength caused by segregated Sc and Cu is similar. The analysis of electronic properties of solute Sc and Cu atoms suggests that the difference of atomic radius and the electronegativity between them contribute to the discrepancy of segregation paths.

中文翻译：

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Sc和Cu在Al（1 0 0）/ Al 3 Li（1 0 0）界面上的偏析比较

为了评估对Al-Li合金的合金化作用，我们进行了理论探索，以预测Sc和Cu在Al / δ '界面偏析的行为。结果表明，Sc倾向于通过取代Li原子而在Al ₃ Li层偏析，而Cu则倾向于在界面处替代Al层的Al原子。Sc和Cu偏析引起的界面强度的提高是相似的。溶质Sc和Cu原子的电子性质分析表明，原子半径的差异和它们之间的电负性会导致偏析路径的差异。