The Kubo–Greenwood equation, in combination with the first-principles Korringa–Kohn–Rostoker coherent potential approximation (KKR-CPA) can be used to calculate the DC residual resistivity of random alloys at T = 0 K. We implemented this method in a multiple scattering theory based ab initio package, MuST, and applied it to the ab initio study of the residual resistivity of the high entropy alloy Al_xCoCrFeNi as a function of x. The calculated resistivities are compared with experimental data. We also predict the residual resistivity of refractory high entropy alloy MoNbTaV_xW. The calculated resistivity trends are also explained using theoretical arguments.

中文翻译：

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使用第一性原理计算研究高熵合金电导率

Kubo-Greenwood 方程结合第一性原理 Korringa-Kohn-Rostoker 相干电位近似 (KKR-CPA) 可用于计算 T = 0 K 时随机合金的直流残余电阻率。我们在多重散射理论基于从头包，一定，并且它施加到从头高熵的剩余电阻的研究合金的Al _X CoCrFeNi作为的函数的X。将计算出的电阻率与实验数据进行比较。我们还预测了耐火高熵合金 MoNbTaV _x W的残余电阻率。还使用理论参数解释了计算出的电阻率趋势。