Fe-Cr-based steels are broadly considered as important structural materials, e.g., for generation-IV nuclear reactors. In order to address tougher operation conditions in future applications, properties of existing Fe-Cr-based steels must be significantly improved. Multicomponent alloying has been viewed as an efficient tool to achieve this goal. Despite its accepted importance, fundamental knowledge of the effect of the simultaneous alloying of Fe with Cr and other elements, such as Ni, Mo, Al, W, V, and Nb, on the thermodynamic and mechanical properties of the bcc alloys is still quite limited. Here we report results of first-principles simulations of lattice parameters, mixing enthalpies, and magnetic and elastic properties of bcc Fe-Cr-based solid solutions with up to 20% Ni, as well as with small concentrations of other alloying elements, Mo, Al, W, V, and Nb. We predict that alloys with relatively high Ni concentrations containing 2.5%–5% Al demonstrate a simultaneous increase of thermodynamic stability and ductility without significant drop of their elastic moduli with respect to corresponding binary Fe-Cr alloys.

中文翻译：

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多组分bcc Fe-Cr基合金热力学和力学性能的理论描述

Fe-Cr基钢被广泛认为是重要的结构材料，例如，用于IV代核反应堆。为了解决未来应用中更苛刻的运行条件，必须显着改善现有的铁铬铬基钢的性能。多组分合金化已被视为实现这一目标的有效工具。尽管具有公认的重要性，但关于Fe与Cr和其他元素（例如Ni，Mo，Al，W，V和Nb）的同时合金化对bcc合金的热力学和力学性能的影响的基础知识仍然非常丰富。有限。在这里，我们报告的第一原理模拟结果是bcc Fe-Cr基固溶体的晶格参数，混合焓以及磁和弹性性质的模拟，这些固溶体具有高达20％的Ni，以及低浓度的其他合金元素Mo，Al，W，V和Nb。我们预测，与相应的二元Fe-Cr合金相比，Ni含量较高（含2.5％-5％）的合金会表现出热力学稳定性和延性的同时提高，而其弹性模量不会显着下降。