View in EDS HTML Full Text PDF Full Text

First principles study on the effects of N, Mn, Co, Ni, and Cu on the electronic structure and mechanical properties of austenitic steel.

Saved in:
Bibliographic Details
Title: First principles study on the effects of N, Mn, Co, Ni, and Cu on the electronic structure and mechanical properties of austenitic steel.
Authors: Wang, Ting1,2 (AUTHOR), Liu, Xiangjun1 (AUTHOR) liuxiangjun2014@yeah.net, Yang, Peihong1,2 (AUTHOR), Yang, Changqiao1 (AUTHOR) yangchangqiao@21cn.com, Yang, Jichun1 (AUTHOR), Meng, Xiangchao3 (AUTHOR)
Source: Metallurgical Research & Technology. 2026, Vol. 123 Issue 2, p1-11. 11p.
Subjects: Austenitic steel, Electronic structure, Chemical elements, Doping agents (Chemistry), Ab-initio calculations, Mechanical behavior of materials, Transition metals, Stability (Mechanics)
Abstract: Revealing the microscopic mechanism of N, Mn, Co, Ni, and Cu elements stabilizing austenitic phases in steels can help to solve the problem of austenitic steel instability in extreme service environments. In this work, the preferential occupancy, stability, geometric, electronic structure, and mechanical properties of γ-Fe(C)-M (M=N, Mn, Co, Ni, and Cu) doping systems were calculated by first-principles calculation. The calculation results show that N is preferentially solidified in octahedral interstitial positions, Mn is preferentially solidified in face-center positions, and Co, Ni, and Cu are preferentially solidified in top-angle positions. The solution energy and enthalpy formation of γ-Fe(C)-M are smaller than that of γ-Fe(C), which promotes the stability of the system. The geometric structure shows that the doping of M atoms can make the austenite stable mainly because the doping of N, Co, Ni, and Cu makes the bond length becomes shorter between C and Fe, the Fe-C bond energy is enhanced. And the doping of Mn makes the formation of stable chemical bond between Mn and C, further reducing the activity of C. According to B/G and σ values, it can be concluded that the toughness of γ-Fe(C)-M systems has different degrees of improvement compared with the γ-Fe system. [ABSTRACT FROM AUTHOR]
Copyright of Metallurgical Research & Technology is the property of EDP Sciences and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
Database: Engineering Source
Full text is not displayed to guests.
FullText Links:
  – Type: pdflink
Text:
  Availability: 1
Header DbId: egs
DbLabel: Engineering Source
An: 192633487
AccessLevel: 6
PubType: Academic Journal
PubTypeId: academicJournal
PreciseRelevancyScore: 0
IllustrationInfo
Items – Name: Title
  Label: Title
  Group: Ti
  Data: First principles study on the effects of N, Mn, Co, Ni, and Cu on the electronic structure and mechanical properties of austenitic steel.
– Name: Author
  Label: Authors
  Group: Au
  Data: <searchLink fieldCode="AR" term="%22Wang%2C+Ting%22">Wang, Ting</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Liu%2C+Xiangjun%22">Liu, Xiangjun</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> liuxiangjun2014@yeah.net</i><br /><searchLink fieldCode="AR" term="%22Yang%2C+Peihong%22">Yang, Peihong</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Yang%2C+Changqiao%22">Yang, Changqiao</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> yangchangqiao@21cn.com</i><br /><searchLink fieldCode="AR" term="%22Yang%2C+Jichun%22">Yang, Jichun</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Meng%2C+Xiangchao%22">Meng, Xiangchao</searchLink><relatesTo>3</relatesTo> (AUTHOR)
– Name: TitleSource
  Label: Source
  Group: Src
  Data: <searchLink fieldCode="JN" term="%22Metallurgical+Research+%26+Technology%22">Metallurgical Research & Technology</searchLink>. 2026, Vol. 123 Issue 2, p1-11. 11p.
– Name: Subject
  Label: Subjects
  Group: Su
  Data: <searchLink fieldCode="DE" term="%22Austenitic+steel%22">Austenitic steel</searchLink><br /><searchLink fieldCode="DE" term="%22Electronic+structure%22">Electronic structure</searchLink><br /><searchLink fieldCode="DE" term="%22Chemical+elements%22">Chemical elements</searchLink><br /><searchLink fieldCode="DE" term="%22Doping+agents+%28Chemistry%29%22">Doping agents (Chemistry)</searchLink><br /><searchLink fieldCode="DE" term="%22Ab-initio+calculations%22">Ab-initio calculations</searchLink><br /><searchLink fieldCode="DE" term="%22Mechanical+behavior+of+materials%22">Mechanical behavior of materials</searchLink><br /><searchLink fieldCode="DE" term="%22Transition+metals%22">Transition metals</searchLink><br /><searchLink fieldCode="DE" term="%22Stability+%28Mechanics%29%22">Stability (Mechanics)</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: Revealing the microscopic mechanism of N, Mn, Co, Ni, and Cu elements stabilizing austenitic phases in steels can help to solve the problem of austenitic steel instability in extreme service environments. In this work, the preferential occupancy, stability, geometric, electronic structure, and mechanical properties of γ-Fe(C)-M (M=N, Mn, Co, Ni, and Cu) doping systems were calculated by first-principles calculation. The calculation results show that N is preferentially solidified in octahedral interstitial positions, Mn is preferentially solidified in face-center positions, and Co, Ni, and Cu are preferentially solidified in top-angle positions. The solution energy and enthalpy formation of γ-Fe(C)-M are smaller than that of γ-Fe(C), which promotes the stability of the system. The geometric structure shows that the doping of M atoms can make the austenite stable mainly because the doping of N, Co, Ni, and Cu makes the bond length becomes shorter between C and Fe, the Fe-C bond energy is enhanced. And the doping of Mn makes the formation of stable chemical bond between Mn and C, further reducing the activity of C. According to B/G and σ values, it can be concluded that the toughness of γ-Fe(C)-M systems has different degrees of improvement compared with the γ-Fe system. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Metallurgical Research & Technology is the property of EDP Sciences and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
PLink https://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=egs&AN=192633487
RecordInfo BibRecord:
  BibEntity:
    Identifiers:
      – Type: doi
        Value: 10.1051/metal/2025130
    Languages:
      – Code: eng
        Text: English
    PhysicalDescription:
      Pagination:
        PageCount: 11
        StartPage: 1
    Subjects:
      – SubjectFull: Austenitic steel
        Type: general
      – SubjectFull: Electronic structure
        Type: general
      – SubjectFull: Chemical elements
        Type: general
      – SubjectFull: Doping agents (Chemistry)
        Type: general
      – SubjectFull: Ab-initio calculations
        Type: general
      – SubjectFull: Mechanical behavior of materials
        Type: general
      – SubjectFull: Transition metals
        Type: general
      – SubjectFull: Stability (Mechanics)
        Type: general
    Titles:
      – TitleFull: First principles study on the effects of N, Mn, Co, Ni, and Cu on the electronic structure and mechanical properties of austenitic steel.
        Type: main
  BibRelationships:
    HasContributorRelationships:
      – PersonEntity:
          Name:
            NameFull: Wang, Ting
      – PersonEntity:
          Name:
            NameFull: Liu, Xiangjun
      – PersonEntity:
          Name:
            NameFull: Yang, Peihong
      – PersonEntity:
          Name:
            NameFull: Yang, Changqiao
      – PersonEntity:
          Name:
            NameFull: Yang, Jichun
      – PersonEntity:
          Name:
            NameFull: Meng, Xiangchao
    IsPartOfRelationships:
      – BibEntity:
          Dates:
            – D: 01
              M: 03
              Text: 2026
              Type: published
              Y: 2026
          Identifiers:
            – Type: issn-print
              Value: 22713646
          Numbering:
            – Type: volume
              Value: 123
            – Type: issue
              Value: 2
          Titles:
            – TitleFull: Metallurgical Research & Technology
              Type: main
ResultId 1