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Interatomic Fe-H potential for irradiation and embrittlement simulations.

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Title: Interatomic Fe-H potential for irradiation and embrittlement simulations.
Authors: Kuopanportti, Pekko1,2 pekko.kuopanportti@monash.edu, Hayward, Erin3 erin@gatech.edu, Fu, Chu-Chun3 chuchun.fu@cea.fr, Kuronen, Antti2 antti.kuronen@helsinki.fi, Nordlund, Kai2 kai.nordlund@helsinki.fi
Source: Computational Materials Science. Jan2016, Vol. 111, p525-531. 7p.
Subjects: Interatomic angles, Iron compounds, Hydrogen analysis, Potential theory (Physics), Iron alloys, Embrittlement, Materials science
Abstract: The behavior of hydrogen in iron and iron alloys is of interest in many fields of physics and materials science. To enable large-scale molecular dynamics simulations of systems with Fe-H interactions, we develop, based on density-functional theory calculations, an interatomic Fe-H potential in the Tersoff–Brenner formalism. The obtained analytical potential is suitable for simulations of H in bulk Fe as well as for modeling small FeH molecules, and it can be directly combined with our previously constructed potential for the stainless steel Fe–Cr–C system. This will allow simulations of, e.g., hydrocarbon molecule chemistry on steel surfaces. In the current work, we apply the potential to simulating hydrogen-induced embrittlement in monocrystalline bulk Fe and in an Fe bicrystal with a grain boundary. In both cases, hydrogen is found to soften the material. [ABSTRACT FROM AUTHOR]
Copyright of Computational Materials Science is the property of Elsevier B.V. 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
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Header DbId: egs
DbLabel: Engineering Source
An: 110657104
AccessLevel: 6
PubType: Academic Journal
PubTypeId: academicJournal
PreciseRelevancyScore: 0
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  Data: Interatomic Fe-H potential for irradiation and embrittlement simulations.
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  Data: <searchLink fieldCode="AR" term="%22Kuopanportti%2C+Pekko%22">Kuopanportti, Pekko</searchLink><relatesTo>1,2</relatesTo><i> pekko.kuopanportti@monash.edu</i><br /><searchLink fieldCode="AR" term="%22Hayward%2C+Erin%22">Hayward, Erin</searchLink><relatesTo>3</relatesTo><i> erin@gatech.edu</i><br /><searchLink fieldCode="AR" term="%22Fu%2C+Chu-Chun%22">Fu, Chu-Chun</searchLink><relatesTo>3</relatesTo><i> chuchun.fu@cea.fr</i><br /><searchLink fieldCode="AR" term="%22Kuronen%2C+Antti%22">Kuronen, Antti</searchLink><relatesTo>2</relatesTo><i> antti.kuronen@helsinki.fi</i><br /><searchLink fieldCode="AR" term="%22Nordlund%2C+Kai%22">Nordlund, Kai</searchLink><relatesTo>2</relatesTo><i> kai.nordlund@helsinki.fi</i>
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  Data: <searchLink fieldCode="JN" term="%22Computational+Materials+Science%22">Computational Materials Science</searchLink>. Jan2016, Vol. 111, p525-531. 7p.
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  Data: <searchLink fieldCode="DE" term="%22Interatomic+angles%22">Interatomic angles</searchLink><br /><searchLink fieldCode="DE" term="%22Iron+compounds%22">Iron compounds</searchLink><br /><searchLink fieldCode="DE" term="%22Hydrogen+analysis%22">Hydrogen analysis</searchLink><br /><searchLink fieldCode="DE" term="%22Potential+theory+%28Physics%29%22">Potential theory (Physics)</searchLink><br /><searchLink fieldCode="DE" term="%22Iron+alloys%22">Iron alloys</searchLink><br /><searchLink fieldCode="DE" term="%22Embrittlement%22">Embrittlement</searchLink><br /><searchLink fieldCode="DE" term="%22Materials+science%22">Materials science</searchLink>
– Name: Abstract
  Label: Abstract
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  Data: The behavior of hydrogen in iron and iron alloys is of interest in many fields of physics and materials science. To enable large-scale molecular dynamics simulations of systems with Fe-H interactions, we develop, based on density-functional theory calculations, an interatomic Fe-H potential in the Tersoff–Brenner formalism. The obtained analytical potential is suitable for simulations of H in bulk Fe as well as for modeling small FeH molecules, and it can be directly combined with our previously constructed potential for the stainless steel Fe–Cr–C system. This will allow simulations of, e.g., hydrocarbon molecule chemistry on steel surfaces. In the current work, we apply the potential to simulating hydrogen-induced embrittlement in monocrystalline bulk Fe and in an Fe bicrystal with a grain boundary. In both cases, hydrogen is found to soften the material. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Computational Materials Science is the property of Elsevier B.V. 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.)
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      – Type: doi
        Value: 10.1016/j.commatsci.2015.09.021
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      – Code: eng
        Text: English
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        PageCount: 7
        StartPage: 525
    Subjects:
      – SubjectFull: Interatomic angles
        Type: general
      – SubjectFull: Iron compounds
        Type: general
      – SubjectFull: Hydrogen analysis
        Type: general
      – SubjectFull: Potential theory (Physics)
        Type: general
      – SubjectFull: Iron alloys
        Type: general
      – SubjectFull: Embrittlement
        Type: general
      – SubjectFull: Materials science
        Type: general
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      – TitleFull: Interatomic Fe-H potential for irradiation and embrittlement simulations.
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            NameFull: Kuopanportti, Pekko
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            NameFull: Hayward, Erin
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            NameFull: Fu, Chu-Chun
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            NameFull: Kuronen, Antti
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            NameFull: Nordlund, Kai
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              M: 01
              Text: Jan2016
              Type: published
              Y: 2016
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