Automatic exhaustive calculations of large material space by Korringa-Kohn-Rostoker coherent potential approximation method — Applied to equiatomic quaternary high entropy alloys
Automatic exhaustive calculations of large material space by Korringa-Kohn-Rostoker coherent potential approximation method — Applied to equiatomic quaternary high entropy alloys
复制标题
Korringa-Kohn-Rostoker相干势近似法自动详尽计算大材料空间——应用于等原子四元高熵合金
DOI：
10.1103/physrevmaterials.6.023802
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发表时间：
2022
影响因子：
3.4
通讯作者：
Kino H.
中科院分区：
文献类型：
--
作者：
Fukushima T.;Akai H.;Chikyow T.;Kino H.
高性能超级计算机对大材料空间的自动详尽探索对于开发新功能材料至关重要。我们证明了高通量计算的效率，使用全电子Korringa-Kohn-Rostoker相干势近似方法与密度泛函理论的大材料空间组成的四元高熵合金，这是非化学计量和替代无序材料。利用AkaiKKR程序包和Fugaku超级计算机对147630个体系进行了穷举计算，其中数值参数和自洽收敛是自动控制的。通过计算，建立了包括总能量、磁化强度、居里温度和剩余电阻率的大型材料数据库。我们使用频繁项集挖掘来识别包裹在磁化和居里温度空间中的特征。我们还确定了提高磁化强度和居里温度的元素，并通过剩余电阻率的回归建模澄清了元素的粗略依赖性。
Automatic exhaustive exploration of a large material space by high-performance supercomputers is crucial for developing new functional materials. We demonstrated the efficiency of high-throughput calculations using the all-electron Korringa-Kohn-Rostoker coherent potential approximation method with the density functional theory for the large material space consisting of quaternary high entropy alloys, which are nonstoichiometric and substitutionally disordered materials. The exhaustive calculations were performed for 147 630 systems based on the AkaiKKR program package and supercomputer Fugaku, where the numerical parameters and self-consistent convergence are automatically controlled. The large material database including the total energies, magnetization, Curie temperature, and residual resistivity was constructed by our calculations. We used frequent itemset mining to identify the characteristics of parcels in magnetization and Curie temperature space. We also identified the elements that enhance the magnetization and Curie temperature and clarified the rough dependence of the elements through regression modeling of the residual resistivity.