中熵与高熵合金中磁性与短程有序的相互作用：CrCoNi、CrFeCoNi和CrMnFeCoNi
Interplay between magnetism and short-range order in medium- and high-entropy alloys: CrCoNi, CrFeCoNi, and CrMnFeCoNi
AI总结：
本研究通过第一性原理线性响应理论结合原子建模，发现磁性处理方式显著影响中高熵合金的原子短程有序预测，指出含3d过渡金属的高熵合金可通过磁场热处理调控性能。
摘要：
本研究采用第一性原理全电子朗道型线性响应理论，结合基于晶格的原子建模，研究了磁性对三种中熵、高熵合金中原子短程有序预测结果的影响。我们开展了两组线性响应计算：一组在无序局域磁矩图像下模拟顺磁态，另一组将系统建模为磁有序态——本研究涉及的合金该状态为亚铁磁态。研究表明，磁性处理方式对原子有序化的预测温度以及原子有序本身的性质均有显著影响。在CrCoNi中，我们发现原子有序的性质从顺磁态建模时的类$\n{L1_2$型，转变为假设系统磁有序时的类MoPt$_2$型。在CrFeCoNi中，当我们将系统的处理方式从磁无序转为磁有序时，Fe与体系中其他元素的原子关联显著增强。我们的结果表明，在建模含中晚$3d$元素的多组元合金时，必须考虑磁态。此外我们提出，含$3d$过渡金属的高熵合金成分在外加磁场下进行热处理时，可能会呈现出特定的原子短程有序。这有望为调控这类材料的物理和力学性能提供一条途径。
英文摘要：
The impact of magnetism on predicted atomic short-range order in three medium- and high-entropy alloys is studied using a first-principles, all-electron, Landau-type linear response theory, coupled with lattice-based atomistic modelling. We perform two sets of linear-response calculations: one in which the paramagnetic state is modelled within the disordered local moment picture, and one in which systems are modelled in a magnetically ordered state, which is ferrimagnetic for the alloys considered in this work. We show that the treatment of magnetism can have significant impact both on the predicted temperature of atomic ordering and also the nature of atomic order itself. In CrCoNi, we find that the nature of atomic order changes from being $\mathrm{L}1_2$-like when modelled in the paramagnetic state to MoPt$_2$-like when modelled assuming the system has magnetically ordered. In CrFeCoNi, atomic correlations between Fe and the other elements present are dramatically strengthened when we switch from treating the system as magnetically disordered to magnetically ordered. Our results show it is necessary to consider the magnetic state when modelling multicomponent alloys containing mid- to late-$3d$ elements. Further, we suggest that there may be high-entropy alloy compositions containing $3d$ transition metals that will exhibit specific atomic short-range order when thermally treated in an applied magnetic field. This has the potential to provide a route for tuning physical and mechanical properties in this class of materials.
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