Abstract A recent investigation has confirmed that solute atoms segregated to the interfaces between aluminum and θ′-Al2Cu can extend the stability of metastable θ′ to higher temperatures. Herein, we present an extensive first-principles database of the segregation energies of 34 elements to the Al/θ′ interface and identify key descriptors that can guide the design of higher temperature Al-Cu alloys. We find that the segregation energies are strongly correlated with the size and volume of solute atoms and their solubilities within θ′. We provide a physical/chemical basis to the experimentally observed elemental hierarchy in terms of the ability of individual elements to stabilize the Al/θ′ interface. Finally, we suggest a new microalloying strategy that offers opportunities to further increase the critical temperature limit of Al-Cu alloys.

中文翻译：

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Al-Cu合金中Al/θ′-Al 2 Cu界面处的溶质偏析

摘要 最近的一项研究证实，分离到铝和 θ'-Al2Cu 界面的溶质原子可以将亚稳态 θ' 的稳定性扩展到更高的温度。在此，我们提供了一个广泛的关于 34 种元素在 Al/θ' 界面的偏析能的第一性原理数据库，并确定了可以指导更高温度 Al-Cu 合金设计的关键描述符。我们发现偏析能与溶质原子的大小和体积及其在 θ' 内的溶解度密切相关。我们根据单个元素稳定 Al/θ' 界面的能力为实验观察到的元素层次提供了物理/化学基础。最后，我们提出了一种新的微合金化策略，为进一步提高 Al-Cu 合金的临界温度极限提供了机会。