Abstract The discovery of γ′-Co3(Al,W) opens up a pathway to exploit novel Co-Al-based alloys as candidates of the next generation of superalloys. Inspired by the unexpected finding of γ′-Co3(Al,W), we present a comprehensive investigation concerning the effect of alloying elements on phase stabilities and mechanical properties of Co3Al. Up to 22 transition metal elements, e.g. Sc, Ti, V, Cr, Mn, Fe, Ni, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Hf, Ta, W, Re, Os, Ir, and Pt, are considered. Results show that W, Ti, Re, V, and Ta favor to occupy the Al-sublattice. Pd, Pt, Rh, Ni, Ir, Fe, and Ru favor to occupy the Co-sublattice. The others can occupy both the Co- and Al-sublattices. W, Ta, V, Ti, Nb, Re, Mo, Pt, and Cr are shown to stabilize Co3Al. It verifies that elastic properties are roughly in inverse proportional to the volume change induced by alloying elements within each group of 3d, 4d, or 5d. Based on the analysis of electronic configurations, the influence mechanism of alloying elements is traceable from the chemical bonding and the geometry of charge density. The present calculations are in favorable accord with available experimental data in the literature.

中文翻译：

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从理论研究加速开发 Co-Al 基高温合金

摘要 γ'-Co3(Al,W)的发现为开发新型Co-Al基合金作为下一代高温合金的候选者开辟了道路。受 γ'-Co3(Al,W) 意外发现的启发，我们对合金元素对 Co3Al 的相稳定性和机械性能的影响进行了全面的研究。多达 22 种过渡金属元素，例如 Sc、Ti、V、Cr、Mn、Fe、Ni、Y、Zr、Nb、Mo、Tc、Ru、Rh、Pd、Hf、Ta、W、Re、Os、Ir、和 Pt 被考虑。结果表明，W、Ti、Re、V 和 Ta 有利于占据 Al 亚晶格。Pd、Pt、Rh、Ni、Ir、Fe 和 Ru 倾向于占据 Co 亚晶格。其他的可以占据 Co 和 Al 亚晶格。W、Ta、V、Ti、Nb、Re、Mo、Pt 和 Cr 可以稳定 Co3Al。它验证了弹性特性与每组 3d、4d 或 5d 中的合金元素引起的体积变化大致成反比。基于对电子构型的分析，合金元素的影响机制可以从化学键合和电荷密度的几何形状来追溯。目前的计算与文献中可用的实验数据一致。