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首页> 外文期刊>Bulletin of the American Physical Society >APS -APS March Meeting 2017 - Event - First-principles Study Of The Residual Resistivity Of Single-Phase Ni-based Concentered Solid Solution and High Entropy Alloys
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APS -APS March Meeting 2017 - Event - First-principles Study Of The Residual Resistivity Of Single-Phase Ni-based Concentered Solid Solution and High Entropy Alloys

机译：APS -APS 2017年3月会议-事件-单相镍基固溶固溶体和高熵合金的残余电阻率第一性原理研究

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摘要

Recent discoveries demonstrate that the remarkable electronic, magnetic, mechanical and radiation resistance properties of a novel class of multicomponent concentrated solid solution alloys (of which 5 or more component High Entropy Alloys are exemplars) can be tuned through control of the degree of chemical complexity – number and types of alloying elements. Residual resistivity ($ho_0$) provides a direct measurement for the effect of chemical disorder on the Fermi surface. Here we use ab-initio KKR-CPA method to access the electronic structure and estimate $ho_0$ from Kubo-Greenwood formula in a series of 2-5 component equiatomic alloys comprised of Ni and various combinations of other mid $3d$-transion metal elements. In agreement with experiment, for alloys without Cr or Mn, low residual resistivity is observed due to weak disorder scattering in one spin channel. On the contrary, Mn/Cr elements greatly raise $ho_0$ due to smeared Fermi surface in both spin channels, resulted from the antiparallel spins on Cr/Mn. While chemically induced magnetic disorder is the dominant scattering mechanism, we present additional results that clarify the role of local lattice distortions and magnetic non-collinearity neglected in standard KKR-CPA based transport calculations.
机译：最新发现表明，可以通过控制化学复杂程度来调整新型一类多组分浓固溶体合金（其中5种或以上的高熵合金为代表）的非凡的抗电子，磁，机械和辐射性能-合金元素的数量和类型。残余电阻率（$ ho_0 $）可直接测量费米表面化学紊乱的影响。在这里，我们使用ab-initio KKR-CPA方法访问电子结构，并从Kubo-Greenwood公式估算了一系列2-5成分的等原子合金，其中包括Ni和其他3dd-过渡金属的各种组合，从中估算了$ ho_0 $。元素。与实验一致，对于不含Cr或Mn的合金，由于在一个自旋通道中的无序散射较弱，因此观察到较低的残余电阻率。相反，由于Cr / Mn上反平行的自旋，导致Mn / Cr元素在两个自旋通道中都涂上了费米表面，从而大大提高了$ ho_0 $。虽然化学诱导的磁异常是主要的散射机制，但我们提供了其他结果，阐明了基于标准KKR-CPA的输运计算中忽略的局部晶格畸变和磁非共线性的作用。

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