Abstract Interfacial models of Al2CuMg/Al were investigated by first-principles calculations based on density functional theory. Two types of Al2CuMg(001)/Al(021) interface structures were investigated in consideration of two different terminations for Al2CuMg(001) surface (Al-terminated and CuMg-terminated). The interaction of interfaces was analyzed by the optimized atomic structures. The ideal work of adhesion (Wad) of the Al2CuMg(001)/Al(021) interfaces was also calculated. The results show that the interface model with CuMg-terminated is more stable than that of Al-terminated. It is also demonstrated from the values of interfacial energy (γint) that the CuMg-terminated interface is more thermodynamically stable. The calculated electronic properties, including charge density distribution and density of states, reveal that there is a significant hybridization among the interfacial Cu 3d, Mg 3p and Al 3p states. It is the main reason why CuMg-terminated interface is more stable.

中文翻译：

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S(Al 2 CuMg)/Al界面的原子结构、稳定性和电子性质：第一性原理研究

摘要 基于密度泛函理论，通过第一性原理计算研究了Al2CuMg/Al的界面模型。考虑到 Al2CuMg(001) 表面的两种不同终止（Al 终止和 CuMg 终止），研究了两种类型的 Al2CuMg(001)/Al(021) 界面结构。通过优化的原子结构分析界面的相互作用。还计算了 Al2CuMg(001)/Al(021) 界面的理想粘附功 (Wad)。结果表明，端接CuMg的界面模型比端接Al的界面模型更稳定。从界面能 (γint) 的值也可以证明，CuMg 封端的界面在热力学上更加稳定。计算出的电子特性，包括电荷密度分布和态密度，表明界面 Cu 3d、Mg 3p 和 Al 3p 状态之间存在显着的杂化。这是CuMg封端界面更稳定的主要原因。