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Vacancy migration energy dependence on local chemical environment in Fe-Cr alloys: A Density Functional Theory study.

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Title: Vacancy migration energy dependence on local chemical environment in Fe-Cr alloys: A Density Functional Theory study.
Authors: Costa, D.1,2,3 davide.costa.ge@gmail.com, Adjanor, G.2,3, Becquart, C. S.1,3, Olsson, P.3,4, Domain, C.1,2,3
Source: Journal of Nuclear Materials. Sep2014, Vol. 452 Issue 1-3, p425-433. 9p.
Subjects: Chromium iron alloys, Density functional theory, Chemical kinetics, Ground state energy, Binding energy, Microstructure
Abstract: The first step towards the understanding and the modelling of the Fe-Cr alloy kinetic properties consists in estimating the migration energies related to the processes that drive the microstructure evolution. The vacancy's migration barrier is expected to depend on the vacancy-migrating atom pair atomic environment as pointed out by Nguyen-Manh et al. or Bonny et al. In this paper, we address the issue of the dependence on the vacancy's local atomic environment of both the vacancy migration energy and the configurational energy change ΔE that occurs when the vacancy jumps towards one of its nearest neighbour sites. A DFT approach is used to determine the ground state energy associated to a given configuration of the system. The results are interpreted in the light of the chromium-chromium and chromium-vacancy binding energies as well as the substitutional chromium atoms magnetic properties. [ABSTRACT FROM AUTHOR]
Copyright of Journal of Nuclear Materials 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.)
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DbLabel: Engineering Source
An: 97106552
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  Data: Vacancy migration energy dependence on local chemical environment in Fe-Cr alloys: A Density Functional Theory study.
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  Data: <searchLink fieldCode="DE" term="%22Chromium+iron+alloys%22">Chromium iron alloys</searchLink><br /><searchLink fieldCode="DE" term="%22Density+functional+theory%22">Density functional theory</searchLink><br /><searchLink fieldCode="DE" term="%22Chemical+kinetics%22">Chemical kinetics</searchLink><br /><searchLink fieldCode="DE" term="%22Ground+state+energy%22">Ground state energy</searchLink><br /><searchLink fieldCode="DE" term="%22Binding+energy%22">Binding energy</searchLink><br /><searchLink fieldCode="DE" term="%22Microstructure%22">Microstructure</searchLink>
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  Label: Abstract
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  Data: The first step towards the understanding and the modelling of the Fe-Cr alloy kinetic properties consists in estimating the migration energies related to the processes that drive the microstructure evolution. The vacancy's migration barrier is expected to depend on the vacancy-migrating atom pair atomic environment as pointed out by Nguyen-Manh et al. or Bonny et al. In this paper, we address the issue of the dependence on the vacancy's local atomic environment of both the vacancy migration energy and the configurational energy change ΔE that occurs when the vacancy jumps towards one of its nearest neighbour sites. A DFT approach is used to determine the ground state energy associated to a given configuration of the system. The results are interpreted in the light of the chromium-chromium and chromium-vacancy binding energies as well as the substitutional chromium atoms magnetic properties. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
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  Group: Ab
  Data: <i>Copyright of Journal of Nuclear Materials 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.jnucmat.2014.05.007
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      – Code: eng
        Text: English
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        PageCount: 9
        StartPage: 425
    Subjects:
      – SubjectFull: Chromium iron alloys
        Type: general
      – SubjectFull: Density functional theory
        Type: general
      – SubjectFull: Chemical kinetics
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      – SubjectFull: Ground state energy
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      – SubjectFull: Binding energy
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      – SubjectFull: Microstructure
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      – TitleFull: Vacancy migration energy dependence on local chemical environment in Fe-Cr alloys: A Density Functional Theory study.
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              Text: Sep2014
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