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First-principles prediction of oxygen diffusivity near the [formula omitted] twin boundary in titanium.

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Title: First-principles prediction of oxygen diffusivity near the [formula omitted] twin boundary in titanium.
Authors: Hooshmand, M.S.1, Niu, C.1, Trinkle, D.R.2, Ghazisaeidi, M.1 ghazisaeidi.1@osu.edu
Source: Acta Materialia. Sep2018, Vol. 156, p11-19. 9p.
Subjects: Thermal diffusivity, Heat conduction, Density functional theory, Molecular dynamics, Molecular theory
Abstract: We study the diffusivity of oxygen interstitials around a ( 10 1 ¯ 2 ) twin boundary in Titanium. First, we identify all possible stable interstitial sites around the twin boundary and compute the corresponding site energies and transition energy barriers for jumps between these sites, using density functional theory. We show that the site energies and the barriers are consistently lower than in bulk, suggesting the higher tendency of oxygen to segregate to the twin boundary region. Using the site and transition energies and an exact solution to the master equation, we then compute the diffusivity of oxygen in the presence of the twin boundary and find enhanced diffusivity around the boundary in all directions. Enhanced diffusivity towards the boundary determines the feasibility of oxygen segregation to favorable sites at the boundary, while increased diffusivity in the boundary plane provides a path for fast diffusion of oxygen. This result reveals the underlying mechanism governing the slow growth of ( 10 1 ¯ 2 ) twin by pinning at the segregated oxygen interstitials. [ABSTRACT FROM AUTHOR]
Copyright of Acta Materialia 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: 130990488
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  Data: First-principles prediction of oxygen diffusivity near the [formula omitted] twin boundary in titanium.
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  Data: <searchLink fieldCode="JN" term="%22Acta+Materialia%22">Acta Materialia</searchLink>. Sep2018, Vol. 156, p11-19. 9p.
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  Data: <searchLink fieldCode="DE" term="%22Thermal+diffusivity%22">Thermal diffusivity</searchLink><br /><searchLink fieldCode="DE" term="%22Heat+conduction%22">Heat conduction</searchLink><br /><searchLink fieldCode="DE" term="%22Density+functional+theory%22">Density functional theory</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+dynamics%22">Molecular dynamics</searchLink><br /><searchLink fieldCode="DE" term="%22Molecular+theory%22">Molecular theory</searchLink>
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  Label: Abstract
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  Data: We study the diffusivity of oxygen interstitials around a ( 10 1 ¯ 2 ) twin boundary in Titanium. First, we identify all possible stable interstitial sites around the twin boundary and compute the corresponding site energies and transition energy barriers for jumps between these sites, using density functional theory. We show that the site energies and the barriers are consistently lower than in bulk, suggesting the higher tendency of oxygen to segregate to the twin boundary region. Using the site and transition energies and an exact solution to the master equation, we then compute the diffusivity of oxygen in the presence of the twin boundary and find enhanced diffusivity around the boundary in all directions. Enhanced diffusivity towards the boundary determines the feasibility of oxygen segregation to favorable sites at the boundary, while increased diffusivity in the boundary plane provides a path for fast diffusion of oxygen. This result reveals the underlying mechanism governing the slow growth of ( 10 1 ¯ 2 ) twin by pinning at the segregated oxygen interstitials. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Acta Materialia 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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        Value: 10.1016/j.actamat.2018.05.076
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      – Code: eng
        Text: English
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        PageCount: 9
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      – SubjectFull: Thermal diffusivity
        Type: general
      – SubjectFull: Heat conduction
        Type: general
      – SubjectFull: Density functional theory
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      – SubjectFull: Molecular dynamics
        Type: general
      – SubjectFull: Molecular theory
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      – TitleFull: First-principles prediction of oxygen diffusivity near the [formula omitted] twin boundary in titanium.
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            – D: 01
              M: 09
              Text: Sep2018
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              Y: 2018
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