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説明:

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.

権利情報:

• Creative Commons BY Attribution 4.0 International
  Creative Commons BY Attribution 4.0 International

キーワード: Automatic exhaustive exploration, AkaiKKR, Curie temperature, magnetization, residual resistivity , quaternary high entropy alloys, law aquisition

刊行年月日: 2022-02-17

出版者:

掲載誌:

• Physical Review Materials (ISSN: 24759953) vol. 6 issue. 2 p. 23802-23802

研究助成金:

• JST CREST JPMJCR1777
• JST CREST JPMJCR18I2
• MEXT KAKENHI 18K04926
• MEXT KAKENHI 20K05068
• MEXT KAKENHI 21H01375
• Program for Promoting Researches on the Supercomputer Fugaku JPMXP1020200307
• JST-Mirai JPMJMI18G5
• JST-Mirai JPMJMI21G2

原稿種別: 著者最終稿 (Accepted manuscript)

MDR DOI:

公開URL: https://doi.org/10.1103/PhysRevMaterials.6.023802

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更新時刻: 2024-01-05 22:13:35 +0900

MDRでの公開時刻: 2023-02-09 11:29:42 +0900