In this study, the alloying effects of Sc, Ni and Zn elements on both Al(001)/TiB₂(0001) and Al(111)/TiB₂(0001) interfaces were assessed using first-principles calculations. The most thermodynamically stable Al/TiB₂ interface models with Ti terminal and center stacking sequences were selected. To describe interfacial stability and wettability, the interface energy and the work of adhesion were calculated, respectively. For interfacial stability, the alloyed Al(001)/TiB₂(0001) interfaces followed the sequence of Ni > Zn > Sc, while an inverse order was found on the alloyed Al(111)/TiB₂(0001) interfaces. For interfacial wettability, Sc- and Ni-alloyed Al(111)/TiB₂(0001) interfaces displayed an obvious improvement, and the others showed a slight change. The analysis results of chemical bonding and strain distribution illustrated that the alloying effect of Sc and Ni addition mainly relied on the interfacial structure, and the Zn doping interface largely depended on atomic properties. Consequently, the alloying behavior of solute atoms on the Al/TiB₂ interface can be explained by the atomic size effect and electronic interaction.

在本研究中，使用第一性原理计算评估了 Sc、Ni 和 Zn 元素对 Al(001)/TiB ₂ (0001) 和 Al(111)/TiB ₂ (0001) 界面的合金化效果。选择了具有 Ti 末端和中心堆叠序列的最热力学稳定的 Al/TiB ₂界面模型。为了描述界面稳定性和润湿性，分别计算了界面能和粘附功。对于界面稳定性，合金化的 Al(001)/TiB ₂ (0001) 界面遵循 Ni > Zn > Sc 的顺序，而在合金化的 Al(111)/TiB ₂ (0001) 界面上发现了相反的顺序。对于界面润湿性，Sc 和 Ni 合金 Al(111)/TiB ₂(0001)界面有明显改善，其他界面略有变化。化学键和应变分布的分析结果表明，Sc和Ni的合金化作用主要依赖于界面结构，Zn掺杂界面在很大程度上取决于原子性质。因此，Al/TiB ₂界面上溶质原子的合金化行为可以通过原子尺寸效应和电子相互作用来解释。