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First-principles study of the vacancy and layer defects in Ti3SiC2.

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Title: First-principles study of the vacancy and layer defects in Ti3SiC2.
Authors: Zhang, Jian-Rong1,2 (AUTHOR) zhangjr@impcas.ac.cn, Liu, Wei-Ming2 (AUTHOR), Ma, Li-Dong2 (AUTHOR), Yang, Qion2 (AUTHOR), Chen, Yan-Wei2 (AUTHOR), Yang, Yang-Yang2 (AUTHOR), Shu, Ya-Feng2 (AUTHOR), Tao, Ke-Wei2,3 (AUTHOR) taokewei@impcas.ac.cn, Yang, Lei2,3 (AUTHOR) lyang@impcas.ac.cn, Duan, Wen-Shan1 (AUTHOR) duanws@nwnu.edu.cn
Source: International Journal of Modern Physics B: Condensed Matter Physics; Statistical Physics; Applied Physics. 8/10/2020, Vol. 34 Issue 20, pN.PAG-N.PAG. 10p.
Subjects: Lattice constants, Electronic structure, Radioactive substances, Titanium compounds, Crystal defects, Crystal structure, Vacancies in crystals, Ab initio quantum chemistry methods
Abstract: First-principles calculations are performed to study the effects of defect on the structure and electronic properties of Ti3SiC2. The calculations show that the formation energy of Si vacancy is minimal compared with the Ti or C vacancies in Ti3SiC2. The defects of Si layer also can be formed under high-temperature or irradiation environments. The C-layers or Ti-layers are almost impossible to form. If the Si vacancy or Si layers are formed, they prefer to be substituted by the O and H atoms to form the MXene structure, and the unit cell of Ti3SiC2 lattice constant decreases in c-direction. However, it has quite slight effect on electronic properties of Ti3SiC2. The He impurities are almost impossible to occupy the Si vacancies, because the formation energy are 50.860 eV for one layer of Si atoms substituted by the He atoms. This type of defect leads to the lattice constant of Ti3SiC2 in c-direction increasing considerably. Therefore, Ti3SiC2 is a suitable candidate for nuclear materials because of the high-formation energies of He impurities under irradiation environment. [ABSTRACT FROM AUTHOR]
Copyright of International Journal of Modern Physics B: Condensed Matter Physics; Statistical Physics; Applied Physics is the property of World Scientific Publishing Company 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
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  Data: First-principles study of the vacancy and layer defects in Ti<subscript>3</subscript>SiC<subscript>2</subscript>.
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  Data: <searchLink fieldCode="DE" term="%22Lattice+constants%22">Lattice constants</searchLink><br /><searchLink fieldCode="DE" term="%22Electronic+structure%22">Electronic structure</searchLink><br /><searchLink fieldCode="DE" term="%22Radioactive+substances%22">Radioactive substances</searchLink><br /><searchLink fieldCode="DE" term="%22Titanium+compounds%22">Titanium compounds</searchLink><br /><searchLink fieldCode="DE" term="%22Crystal+defects%22">Crystal defects</searchLink><br /><searchLink fieldCode="DE" term="%22Crystal+structure%22">Crystal structure</searchLink><br /><searchLink fieldCode="DE" term="%22Vacancies+in+crystals%22">Vacancies in crystals</searchLink><br /><searchLink fieldCode="DE" term="%22Ab+initio+quantum+chemistry+methods%22">Ab initio quantum chemistry methods</searchLink>
– Name: Abstract
  Label: Abstract
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  Data: First-principles calculations are performed to study the effects of defect on the structure and electronic properties of Ti3SiC2. The calculations show that the formation energy of Si vacancy is minimal compared with the Ti or C vacancies in Ti3SiC2. The defects of Si layer also can be formed under high-temperature or irradiation environments. The C-layers or Ti-layers are almost impossible to form. If the Si vacancy or Si layers are formed, they prefer to be substituted by the O and H atoms to form the MXene structure, and the unit cell of Ti3SiC2 lattice constant decreases in c-direction. However, it has quite slight effect on electronic properties of Ti3SiC2. The He impurities are almost impossible to occupy the Si vacancies, because the formation energy are 50.860 eV for one layer of Si atoms substituted by the He atoms. This type of defect leads to the lattice constant of Ti3SiC2 in c-direction increasing considerably. Therefore, Ti3SiC2 is a suitable candidate for nuclear materials because of the high-formation energies of He impurities under irradiation environment. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
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  Data: <i>Copyright of International Journal of Modern Physics B: Condensed Matter Physics; Statistical Physics; Applied Physics is the property of World Scientific Publishing Company 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: 10.1142/S0217979220501982
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      – Code: eng
        Text: English
    PhysicalDescription:
      Pagination:
        PageCount: 10
        StartPage: N.PAG
    Subjects:
      – SubjectFull: Lattice constants
        Type: general
      – SubjectFull: Electronic structure
        Type: general
      – SubjectFull: Radioactive substances
        Type: general
      – SubjectFull: Titanium compounds
        Type: general
      – SubjectFull: Crystal defects
        Type: general
      – SubjectFull: Crystal structure
        Type: general
      – SubjectFull: Vacancies in crystals
        Type: general
      – SubjectFull: Ab initio quantum chemistry methods
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    Titles:
      – TitleFull: First-principles study of the vacancy and layer defects in Ti3SiC2.
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              Text: 8/10/2020
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