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

https://mdr.nims.go.jp/datasets/d6002ec2-3e8b-485c-8a82-7c09d7fca446

## File

- [Fukushima2022_HEA_PhysRevMaterials.6.023802.pdf](https://mdr.nims.go.jp/filesets/7ec98d13-4bba-4d73-828a-b1cb53ade713/download) ([Detail](https://mdr.nims.go.jp/filesets/7ec98d13-4bba-4d73-828a-b1cb53ade713.md))

## Id

d6002ec2-3e8b-485c-8a82-7c09d7fca446

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2023-02-08T01:58:04.995118Z

## Updated at

2024-01-05T13:13:35.858201Z

## Published at

2023-02-09T02:29:42.094987Z

## Doi



## First published url

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

## Date published

2022-02-17

## Recorded date published

2022-2

## Resource type

journal_article

## Manuscript type

accepted_manuscript

## Collection



## Title

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

## Description

- description: "Automatic exhaustive exploration of a large material space by high-performance
    supercomput-\r\ners is crucial for developing new functional materials. We demonstrated
    the effi ciency of high-\r\nthroughput calculations using the all-electron Korringa–Kohn–Rostoker
    coherent potential ap-\r\nproximation method with the density functional theory
    for the large material space consisting\r\nof quaternary high-entropy alloys,
    which are nonstoichiometric and substitutionally disordered\r\nmaterials. The
    exhaustive calculations were performed for 147,630 systems based on the AkaiKKR\r\nprogram
    package and supercomputer Fugaku, where the numerical parameters and self-consistent\r\nconvergence
    are automatically controlled. The large material database including the total
    energies,\r\nmagnetization, Curie temperature, and residual resistivity was constructed
    by our calculations.\r\nWe used frequent itemset mining to identify the characteristics
    of cells in magnetization and Curie\r\ntemperature space. We also identifi ed
    the elements that enhance the magnetization and Curie\r\ntemperature and clarifi
    ed the rough dependence of the elements through regression modeling of\r\nthe
    residual resistivity."
  description_type: abstract
  lang: eng

## Creator

- name: T. Fukushima
  role: author
- name: H. Akai
  role: author
- name: T. Chikyow
  role: author
  orcid: https://orcid.org/0000-0003-3860-4806
- name: H. Kino
  role: author
  orcid: https://orcid.org/0000-0002-8912-686X
  organization: National Institute for Materials Science
  ror: https://ror.org/026v1ze26

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## Keyword

- subject: AkaiKKR
  schema: not_defined
- subject: Curie temperature
  schema: not_defined
- subject: magnetization
  schema: not_defined
- subject: quaternary high entropy alloys
  schema: not_defined
- subject: law aquisition
  schema: not_defined
- subject: residual resistivity
  schema: not_defined
- subject: Automatic exhaustive exploration
  schema: not_defined

## Rights

- description: Creative Commons BY Attribution 4.0 International
  identifier: https://creativecommons.org/licenses/by/4.0/

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo



## Journal

- title: Physical Review Materials
  issn: '24759953'
  volume: '6'
  issue: '2'
  start_page: 23802
  end_page: 23802

## Conference



## Related item



## Funding

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

## Instrument



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## Measurement method



## Specimen



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## Fileset

- id: 7ec98d13-4bba-4d73-828a-b1cb53ade713
  filename: Fukushima2022_HEA_PhysRevMaterials.6.023802.pdf
  content_type: application/pdf
  size: 6565766
  md5: 4782383a76faecbdc1a1c8df1ca4faf0

## Thumbnail

fileset_id: 7ec98d13-4bba-4d73-828a-b1cb53ade713
filename: Fukushima2022_HEA_PhysRevMaterials.6.023802.pdf