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Theoretical study of the effects of vacancy and oxygen impurity on Ti2GaC).

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Title: Theoretical study of the effects of vacancy and oxygen impurity on Ti2GaC).
Authors: Chen Jun-Jun1, Duan Ji-Zheng2, Zhao Da-Qiang1, Zhang Jian-Rong2, Yang Yang1, Duan Wen-Shan1,3
Source: Chinese Physics B. Aug2015, Vol. 24 Issue 8, p1-1. 1p.
Subjects: Vacancy-dislocation interactions, Impurity-dislocation interactions, Oxygen evolution reactions, Covalent bonds, Metallic bonds, Titanium compounds synthesis
Abstract: This paper presents the mono-vacancy formation and migration energies of each element Ti, Ga, and C in the MAX phase Ti2GaC, which are obtained by first principles calculations. We also calculate the formation energies of oxygen substituting for Ti, Ga, and C and two formation energies of oxygen interstitial in different sites. The results show that the formation energy of oxygen substituting for Ti is the highest, and the formation energies of the O substitution for Ga atoms decrease as the oxygen concentration increases. The two different formation energies of one oxygen interstitial show that the stable site for the oxygen interstitial is at the center of the triangle composed by three Ga atoms. The effects of vacancy, oxygen substitution, and the interstitial on the electronic properties of Ti2GaC are also discussed in light of the density of states and the electron charge density. [ABSTRACT FROM AUTHOR]
Copyright of Chinese Physics B is the property of IOP Publishing 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: 108829793
AccessLevel: 6
PubType: Academic Journal
PubTypeId: academicJournal
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  Data: Theoretical study of the effects of vacancy and oxygen impurity on Ti2GaC).
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  Data: <searchLink fieldCode="AR" term="%22Chen+Jun-Jun%22">Chen Jun-Jun</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Duan+Ji-Zheng%22">Duan Ji-Zheng</searchLink><relatesTo>2</relatesTo><br /><searchLink fieldCode="AR" term="%22Zhao+Da-Qiang%22">Zhao Da-Qiang</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Zhang+Jian-Rong%22">Zhang Jian-Rong</searchLink><relatesTo>2</relatesTo><br /><searchLink fieldCode="AR" term="%22Yang+Yang%22">Yang Yang</searchLink><relatesTo>1</relatesTo><br /><searchLink fieldCode="AR" term="%22Duan+Wen-Shan%22">Duan Wen-Shan</searchLink><relatesTo>1,3</relatesTo>
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  Data: <searchLink fieldCode="JN" term="%22Chinese+Physics+B%22">Chinese Physics B</searchLink>. Aug2015, Vol. 24 Issue 8, p1-1. 1p.
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  Data: <searchLink fieldCode="DE" term="%22Vacancy-dislocation+interactions%22">Vacancy-dislocation interactions</searchLink><br /><searchLink fieldCode="DE" term="%22Impurity-dislocation+interactions%22">Impurity-dislocation interactions</searchLink><br /><searchLink fieldCode="DE" term="%22Oxygen+evolution+reactions%22">Oxygen evolution reactions</searchLink><br /><searchLink fieldCode="DE" term="%22Covalent+bonds%22">Covalent bonds</searchLink><br /><searchLink fieldCode="DE" term="%22Metallic+bonds%22">Metallic bonds</searchLink><br /><searchLink fieldCode="DE" term="%22Titanium+compounds+synthesis%22">Titanium compounds synthesis</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: This paper presents the mono-vacancy formation and migration energies of each element Ti, Ga, and C in the MAX phase Ti2GaC, which are obtained by first principles calculations. We also calculate the formation energies of oxygen substituting for Ti, Ga, and C and two formation energies of oxygen interstitial in different sites. The results show that the formation energy of oxygen substituting for Ti is the highest, and the formation energies of the O substitution for Ga atoms decrease as the oxygen concentration increases. The two different formation energies of one oxygen interstitial show that the stable site for the oxygen interstitial is at the center of the triangle composed by three Ga atoms. The effects of vacancy, oxygen substitution, and the interstitial on the electronic properties of Ti2GaC are also discussed in light of the density of states and the electron charge density. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Chinese Physics B is the property of IOP Publishing 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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RecordInfo BibRecord:
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      – Type: doi
        Value: 10.1088/1674-1056/24/8/088101
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      – Code: eng
        Text: English
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        PageCount: 1
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    Subjects:
      – SubjectFull: Vacancy-dislocation interactions
        Type: general
      – SubjectFull: Impurity-dislocation interactions
        Type: general
      – SubjectFull: Oxygen evolution reactions
        Type: general
      – SubjectFull: Covalent bonds
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      – SubjectFull: Metallic bonds
        Type: general
      – SubjectFull: Titanium compounds synthesis
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      – TitleFull: Theoretical study of the effects of vacancy and oxygen impurity on Ti2GaC).
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            NameFull: Duan Ji-Zheng
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              Text: Aug2015
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