# The contribution of Cr and Ni to hydrogen absorption energy in Fe-Cr-Ni austenitic systems: A first-principles study

https://mdr.nims.go.jp/datasets/761a3e84-7a12-49d9-a43a-c71991372821

## File

- [COMMAT-D-23-00777R1.pdf](https://mdr.nims.go.jp/filesets/076c3030-b1c9-464b-88d7-7688cb136e55/download) ([Detail](https://mdr.nims.go.jp/filesets/076c3030-b1c9-464b-88d7-7688cb136e55.md))

## Id

761a3e84-7a12-49d9-a43a-c71991372821

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2024-12-09T02:06:46.873989Z

## Updated at

2025-11-10T23:30:25.588641Z

## Published at

2025-11-10T23:22:12.065470Z

## Doi

https://doi.org/10.48505/nims.5135

## First published url

https://doi.org/10.1016/j.commatsci.2023.112650

## Date published

2023-11-11

## Recorded date published

2024-1

## Resource type

journal_article

## Manuscript type

accepted_manuscript

## Collection



## Title

- title: 'The contribution of Cr and Ni to hydrogen absorption energy in Fe-Cr-Ni
    austenitic systems: A first-principles study'
  title_type: original
  lang: en

## Description

- description: Fe-Cr-Niを主成分とするオーステナイト系ステンレス鋼は、水素ステーション用構造材料として広く利用されている。同材料の水素環境下での強度・変形特性の全体像、その中でも特に水素侵入に伴う固溶強化の発現メカニズムを理解するためには、材料中への水素原子の固溶状態に関する基礎的知見が不可欠である。本論文ではオーステナイトのFCC結晶構造を対象に、水素原子の優先的侵入サイトである八面体位置（Oサイト）を構成する元素と水素原子との相互作用を第一原理計算により求めた結果を報告する。Cr原子を周囲に持つOサイトへの水素原子溶解エネルギー低下の重要性を示し、従来実験で測定されている巨視的な水素固溶度との整合性について言及する。
  description_type: abstract
  lang: und

## Creator

- name: Junichiro Moriyama
  role: author
- name: Osamu Takakuwa
  role: author
- name: Masatake Yamaguchi
  role: author
- name: Yuhei Ogawa
  role: author
  orcid: https://orcid.org/0000-0003-2713-9822
  organization: National Institute for Materials Science
  ror: https://ror.org/026v1ze26
- name: Kaneaki Tsuzaki
  role: author
  orcid: https://orcid.org/0000-0003-2400-7605
  organization: National Institute for Materials Science
  ror: https://ror.org/026v1ze26

## Contact agent



## Publisher

organization: Elsevier BV

## Managing organization



## Keyword

- subject: Austenitic alloy
  schema: not_defined
- subject: First-principles calculation
  schema: not_defined
- subject: Hydrogen
  schema: not_defined
- subject: Absorption energy
  schema: not_defined
- subject: Occupancy
  schema: not_defined

## Rights

- identifier: https://creativecommons.org/licenses/by-nc-nd/4.0/

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo

start_date: 2023-11-11
end_date: 2025-11-11

## Journal

- title: Computational Materials Science
  issn: '09270256'
  volume: '232'
  article_number: '112650'

## Conference



## Related item



## Funding

- funder_name: JSPS

## Instrument



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## Measurement method



## Specimen



## Chemical composition



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## Fileset

- id: 076c3030-b1c9-464b-88d7-7688cb136e55
  filename: COMMAT-D-23-00777R1.pdf
  content_type: application/pdf
  size: 3025502
  md5: 694755c56134ea181c6b4c23917306b0

## Thumbnail

fileset_id: 076c3030-b1c9-464b-88d7-7688cb136e55
filename: COMMAT-D-23-00777R1.pdf