Automatic exhaustive calculations of large material space by Korringa-Kohn-Rostoker coherent potential approximation method — Applied to equiatomic quaternary high entropy alloys

MDR Open Deposited

Automatic exhaustive exploration of a large material space by high-performance supercomput-
ers is crucial for developing new functional materials. We demonstrated the effi ciency of high-
throughput calculations using the all-electron Korringa–Kohn–Rostoker coherent potential ap-
proximation 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 cells in magnetization and Curie
temperature space. We also identifi ed the elements that enhance the magnetization and Curie
temperature and clarifi ed the rough dependence of the elements through regression modeling of
the residual resistivity.

First published at
Resource type
Date published
  • 17/02/2022
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Manuscript type
  • Accepted manuscript
Last modified
  • 28/03/2024
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