View in EDS HTML Full Text PDF Full Text

Insights into Hydrogen Diffusion Characteristics and Interactions with Vacancy in Fe Crystal Lattices from First-Principles Calculations.

Saved in:
Bibliographic Details
Title: Insights into Hydrogen Diffusion Characteristics and Interactions with Vacancy in Fe Crystal Lattices from First-Principles Calculations.
Authors: Feng, Yi1,2 (AUTHOR), He, Maoqing2,3,4 (AUTHOR), Huang, Guangjie1,3 (AUTHOR), Zhao, Wenjuan3,4 (AUTHOR), Cai, Zhihui5 (AUTHOR), Zhang, Deliang1,2 (AUTHOR), Bao, Jianing2 (AUTHOR)
Source: Materials (1996-1944). Mar2026, Vol. 19 Issue 6, p1175. 22p.
Subjects: Hydrogen embrittlement of metals, Point defects, Ab-initio calculations, Crystal lattices, Activation energy, Hydrogen content of metals
Abstract: Hydrogen embrittlement is defined as the phenomenon wherein materials undergo sudden degradation in mechanical properties due to the ingress of hydrogen atoms, and its occurrence is closely linked to hydrogen diffusion behavior. Here, first-principles calculations are employed to systematically investigate the hydrogen diffusion characteristics of both perfect and vacancy-containing α-Fe, γ-Fe, and ε-Fe crystal structures. The dissolution energies of hydrogen atoms in perfect α-Fe, γ-Fe, and ε-Fe crystals were calculated at different interstitial sites and transition states along various pathways. Hydrogen atoms preferentially occupy tetrahedral interstitial sites in α-Fe crystals, with diffusion occurring between two nearest-neighbor tetrahedral interstitial sites. In γ-Fe crystals, hydrogen atoms favor octahedral interstitial sites, diffusing along paths from octahedral sites to tetrahedral sites and then to other octahedral sites. In ε-Fe crystals, hydrogen atoms preferentially occupy octahedral interstitial sites and diffuse along pathways between nearest octahedral interstitial sites. The hydrogen diffusion coefficients calculated based on the Arrhenius equation follow the order α-Fe > γ-Fe > ε-Fe, indicating that hydrogen atoms diffuse most readily in α-Fe crystals. Notably, examination of the relationship between the interatomic distance and interaction energy in α-Fe reveals that hydrogen atoms have difficulty aggregating and forming hydrogen molecules within defect-free α-Fe crystals. However, introducing vacancy defects increases the mutual attraction between hydrogen atoms, thereby facilitating hydrogen bubble nucleation. Furthermore, the introduction of vacancy defects in α-Fe, γ-Fe, and ε-Fe alters the preferential occupancy sites and diffusion pathways of hydrogen because of vacancy trapping effects. Compared with diffusion in perfect crystals, hydrogen atoms must overcome substantially higher energy barriers to escape vacancy trapping and diffuse into defect-free lattice regions. [ABSTRACT FROM AUTHOR]
Copyright of Materials (1996-1944) is the property of MDPI 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: 192591608
AccessLevel: 6
PubType: Academic Journal
PubTypeId: academicJournal
PreciseRelevancyScore: 0
IllustrationInfo
Items – Name: Title
  Label: Title
  Group: Ti
  Data: Insights into Hydrogen Diffusion Characteristics and Interactions with Vacancy in Fe Crystal Lattices from First-Principles Calculations.
– Name: Author
  Label: Authors
  Group: Au
  Data: <searchLink fieldCode="AR" term="%22Feng%2C+Yi%22">Feng, Yi</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22He%2C+Maoqing%22">He, Maoqing</searchLink><relatesTo>2,3,4</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Huang%2C+Guangjie%22">Huang, Guangjie</searchLink><relatesTo>1,3</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Zhao%2C+Wenjuan%22">Zhao, Wenjuan</searchLink><relatesTo>3,4</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Cai%2C+Zhihui%22">Cai, Zhihui</searchLink><relatesTo>5</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Zhang%2C+Deliang%22">Zhang, Deliang</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Bao%2C+Jianing%22">Bao, Jianing</searchLink><relatesTo>2</relatesTo> (AUTHOR)
– Name: TitleSource
  Label: Source
  Group: Src
  Data: <searchLink fieldCode="JN" term="%22Materials+%281996-1944%29%22">Materials (1996-1944)</searchLink>. Mar2026, Vol. 19 Issue 6, p1175. 22p.
– Name: Subject
  Label: Subjects
  Group: Su
  Data: <searchLink fieldCode="DE" term="%22Hydrogen+embrittlement+of+metals%22">Hydrogen embrittlement of metals</searchLink><br /><searchLink fieldCode="DE" term="%22Point+defects%22">Point defects</searchLink><br /><searchLink fieldCode="DE" term="%22Ab-initio+calculations%22">Ab-initio calculations</searchLink><br /><searchLink fieldCode="DE" term="%22Crystal+lattices%22">Crystal lattices</searchLink><br /><searchLink fieldCode="DE" term="%22Activation+energy%22">Activation energy</searchLink><br /><searchLink fieldCode="DE" term="%22Hydrogen+content+of+metals%22">Hydrogen content of metals</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: Hydrogen embrittlement is defined as the phenomenon wherein materials undergo sudden degradation in mechanical properties due to the ingress of hydrogen atoms, and its occurrence is closely linked to hydrogen diffusion behavior. Here, first-principles calculations are employed to systematically investigate the hydrogen diffusion characteristics of both perfect and vacancy-containing α-Fe, γ-Fe, and ε-Fe crystal structures. The dissolution energies of hydrogen atoms in perfect α-Fe, γ-Fe, and ε-Fe crystals were calculated at different interstitial sites and transition states along various pathways. Hydrogen atoms preferentially occupy tetrahedral interstitial sites in α-Fe crystals, with diffusion occurring between two nearest-neighbor tetrahedral interstitial sites. In γ-Fe crystals, hydrogen atoms favor octahedral interstitial sites, diffusing along paths from octahedral sites to tetrahedral sites and then to other octahedral sites. In ε-Fe crystals, hydrogen atoms preferentially occupy octahedral interstitial sites and diffuse along pathways between nearest octahedral interstitial sites. The hydrogen diffusion coefficients calculated based on the Arrhenius equation follow the order α-Fe > γ-Fe > ε-Fe, indicating that hydrogen atoms diffuse most readily in α-Fe crystals. Notably, examination of the relationship between the interatomic distance and interaction energy in α-Fe reveals that hydrogen atoms have difficulty aggregating and forming hydrogen molecules within defect-free α-Fe crystals. However, introducing vacancy defects increases the mutual attraction between hydrogen atoms, thereby facilitating hydrogen bubble nucleation. Furthermore, the introduction of vacancy defects in α-Fe, γ-Fe, and ε-Fe alters the preferential occupancy sites and diffusion pathways of hydrogen because of vacancy trapping effects. Compared with diffusion in perfect crystals, hydrogen atoms must overcome substantially higher energy barriers to escape vacancy trapping and diffuse into defect-free lattice regions. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Materials (1996-1944) is the property of MDPI 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=192591608
RecordInfo BibRecord:
  BibEntity:
    Identifiers:
      – Type: doi
        Value: 10.3390/ma19061175
    Languages:
      – Code: eng
        Text: English
    PhysicalDescription:
      Pagination:
        PageCount: 22
        StartPage: 1175
    Subjects:
      – SubjectFull: Hydrogen embrittlement of metals
        Type: general
      – SubjectFull: Point defects
        Type: general
      – SubjectFull: Ab-initio calculations
        Type: general
      – SubjectFull: Crystal lattices
        Type: general
      – SubjectFull: Activation energy
        Type: general
      – SubjectFull: Hydrogen content of metals
        Type: general
    Titles:
      – TitleFull: Insights into Hydrogen Diffusion Characteristics and Interactions with Vacancy in Fe Crystal Lattices from First-Principles Calculations.
        Type: main
  BibRelationships:
    HasContributorRelationships:
      – PersonEntity:
          Name:
            NameFull: Feng, Yi
      – PersonEntity:
          Name:
            NameFull: He, Maoqing
      – PersonEntity:
          Name:
            NameFull: Huang, Guangjie
      – PersonEntity:
          Name:
            NameFull: Zhao, Wenjuan
      – PersonEntity:
          Name:
            NameFull: Cai, Zhihui
      – PersonEntity:
          Name:
            NameFull: Zhang, Deliang
      – PersonEntity:
          Name:
            NameFull: Bao, Jianing
    IsPartOfRelationships:
      – BibEntity:
          Dates:
            – D: 15
              M: 03
              Text: Mar2026
              Type: published
              Y: 2026
          Identifiers:
            – Type: issn-print
              Value: 19961944
          Numbering:
            – Type: volume
              Value: 19
            – Type: issue
              Value: 6
          Titles:
            – TitleFull: Materials (1996-1944)
              Type: main
ResultId 1