Academic Journal
View in EDS
Linked Full Text

Interface bonding nature and tensile behaviour of Ti2AlC(0001)/TiC(111) interface from first-principles calculation

Bibliographic Details
Title: Interface bonding nature and tensile behaviour of Ti2AlC(0001)/TiC(111) interface from first-principles calculation
Authors: Xin Pei, Meini Yuan, Pengfei Zhou, Wei Yang, Yang Wang, Lezhang Yin, Xiaosheng Zhou, Xingquan Shen
Source: Journal of Materials Research and Technology, Vol 33, Iss , Pp 9926-9939 (2024)
Publisher Information: Elsevier, 2024.
Publication Year: 2024
Collection: LCC:Mining engineering. Metallurgy
Subject Terms: Ti2AlC/TiC interface, First-principles calculation, Interface fracture toughness, Tensile properties, Fracture process, Mining engineering. Metallurgy, TN1-997
More Details: Using first principles, a systematic investigation of interface bonding nature and tensile behaviour of Ti2AlC(0001)/TiC(111) interface has been carried out at the atomic scale. The results show that Ti(Al)-on-top-C2 has the largest work of adhesion (13.1160 J/m2), the smallest interface energy (−2.6161 J/m2), and the largest interface fracture toughness (3.9660–4.9372 MPa⋅m1/2). Its interfacial bond is Ti–C covalent bond. And its tensile properties (critical strain of 12% and ideal tensile strength of 26.32 GPa) are second only to the best tensile properties (13% and 28.73 GPa). Except for Ti(Al)-fcc-hollow-Ti3, the fracture locations of seven interface models in the tensile simulation correspond to Griffith theory and work of interface separation. The inconsistency arises from the mutual repulsion of two Ti atoms in the Ti2–Ti3 bond in Ti(Al)-fcc-hollow-Ti3. And movement of C atoms on Ti2AlC bulk of C1–C2 bond changes stacking site from “hcp-hollow” to “on-top”, which leads to a decrease in stress of C-hcp-hollow-C2 before inflection point. The fracture process of the interface is summarized as follows: tiny electron holes form at lower strains, followed by electron microcrack as strain increases, and finally fracture failure due to the breakage of the chemical bond allowing the charge depletion region to form.
Document Type: article
File Description: electronic resource
Language: English
ISSN: 2238-7854
Relation: http://www.sciencedirect.com/science/article/pii/S2238785424028254; https://doaj.org/toc/2238-7854
DOI: 10.1016/j.jmrt.2024.12.022
Access URL: https://doaj.org/article/66159f93f0d0494b8b6683f4a3faf27f
Accession Number: edsdoj.66159f93f0d0494b8b6683f4a3faf27f
Database: Directory of Open Access Journals
FullText Links:
  – Type: other
    Url: https://resolver.ebsco.com:443/public/rma-ftfapi/ejs/direct?AccessToken=477CA2414D0EBA05998C&Show=Object
Text:
  Availability: 0
CustomLinks:
  – Url: https://www.doi.org/10.1016/j.jmrt.2024.12.022?
    Name: ScienceDirect (all content)-s8985755
    Category: fullText
    Text: View record from ScienceDirect
    MouseOverText: View record from ScienceDirect
  – Url: https://resolver.ebsco.com/c/xy5jbn/result?sid=EBSCO:edsdoj&genre=article&issn=22387854&ISBN=&volume=33&issue=9926-9939&date=20241101&spage=9926&pages=9926-9939&title=Journal of Materials Research and Technology&atitle=Interface%20bonding%20nature%20and%20tensile%20behaviour%20of%20Ti2AlC%280001%29%2FTiC%28111%29%20interface%20from%20first-principles%20calculation&aulast=Xin%20Pei&id=DOI:10.1016/j.jmrt.2024.12.022
    Name: Full Text Finder (for New FTF UI) (s8985755)
    Category: fullText
    Text: Find It @ SCU Libraries
    MouseOverText: Find It @ SCU Libraries
  – Url: https://doaj.org/article/66159f93f0d0494b8b6683f4a3faf27f
    Name: EDS - DOAJ (s8985755)
    Category: fullText
    Text: View record from DOAJ
    MouseOverText: View record from DOAJ
Header DbId: edsdoj
DbLabel: Directory of Open Access Journals
An: edsdoj.66159f93f0d0494b8b6683f4a3faf27f
RelevancyScore: 1063
AccessLevel: 3
PubType: Academic Journal
PubTypeId: academicJournal
PreciseRelevancyScore: 1063.02990722656
IllustrationInfo
Items – Name: Title
  Label: Title
  Group: Ti
  Data: Interface bonding nature and tensile behaviour of Ti2AlC(0001)/TiC(111) interface from first-principles calculation
– Name: Author
  Label: Authors
  Group: Au
  Data: <searchLink fieldCode="AR" term="%22Xin+Pei%22">Xin Pei</searchLink><br /><searchLink fieldCode="AR" term="%22Meini+Yuan%22">Meini Yuan</searchLink><br /><searchLink fieldCode="AR" term="%22Pengfei+Zhou%22">Pengfei Zhou</searchLink><br /><searchLink fieldCode="AR" term="%22Wei+Yang%22">Wei Yang</searchLink><br /><searchLink fieldCode="AR" term="%22Yang+Wang%22">Yang Wang</searchLink><br /><searchLink fieldCode="AR" term="%22Lezhang+Yin%22">Lezhang Yin</searchLink><br /><searchLink fieldCode="AR" term="%22Xiaosheng+Zhou%22">Xiaosheng Zhou</searchLink><br /><searchLink fieldCode="AR" term="%22Xingquan+Shen%22">Xingquan Shen</searchLink>
– Name: TitleSource
  Label: Source
  Group: Src
  Data: Journal of Materials Research and Technology, Vol 33, Iss , Pp 9926-9939 (2024)
– Name: Publisher
  Label: Publisher Information
  Group: PubInfo
  Data: Elsevier, 2024.
– Name: DatePubCY
  Label: Publication Year
  Group: Date
  Data: 2024
– Name: Subset
  Label: Collection
  Group: HoldingsInfo
  Data: LCC:Mining engineering. Metallurgy
– Name: Subject
  Label: Subject Terms
  Group: Su
  Data: <searchLink fieldCode="DE" term="%22Ti2AlC%2FTiC+interface%22">Ti2AlC/TiC interface</searchLink><br /><searchLink fieldCode="DE" term="%22First-principles+calculation%22">First-principles calculation</searchLink><br /><searchLink fieldCode="DE" term="%22Interface+fracture+toughness%22">Interface fracture toughness</searchLink><br /><searchLink fieldCode="DE" term="%22Tensile+properties%22">Tensile properties</searchLink><br /><searchLink fieldCode="DE" term="%22Fracture+process%22">Fracture process</searchLink><br /><searchLink fieldCode="DE" term="%22Mining+engineering%2E+Metallurgy%22">Mining engineering. Metallurgy</searchLink><br /><searchLink fieldCode="DE" term="%22TN1-997%22">TN1-997</searchLink>
– Name: Abstract
  Label: Description
  Group: Ab
  Data: Using first principles, a systematic investigation of interface bonding nature and tensile behaviour of Ti2AlC(0001)/TiC(111) interface has been carried out at the atomic scale. The results show that Ti(Al)-on-top-C2 has the largest work of adhesion (13.1160 J/m2), the smallest interface energy (−2.6161 J/m2), and the largest interface fracture toughness (3.9660–4.9372 MPa⋅m1/2). Its interfacial bond is Ti–C covalent bond. And its tensile properties (critical strain of 12% and ideal tensile strength of 26.32 GPa) are second only to the best tensile properties (13% and 28.73 GPa). Except for Ti(Al)-fcc-hollow-Ti3, the fracture locations of seven interface models in the tensile simulation correspond to Griffith theory and work of interface separation. The inconsistency arises from the mutual repulsion of two Ti atoms in the Ti2–Ti3 bond in Ti(Al)-fcc-hollow-Ti3. And movement of C atoms on Ti2AlC bulk of C1–C2 bond changes stacking site from “hcp-hollow” to “on-top”, which leads to a decrease in stress of C-hcp-hollow-C2 before inflection point. The fracture process of the interface is summarized as follows: tiny electron holes form at lower strains, followed by electron microcrack as strain increases, and finally fracture failure due to the breakage of the chemical bond allowing the charge depletion region to form.
– Name: TypeDocument
  Label: Document Type
  Group: TypDoc
  Data: article
– Name: Format
  Label: File Description
  Group: SrcInfo
  Data: electronic resource
– Name: Language
  Label: Language
  Group: Lang
  Data: English
– Name: ISSN
  Label: ISSN
  Group: ISSN
  Data: 2238-7854
– Name: NoteTitleSource
  Label: Relation
  Group: SrcInfo
  Data: http://www.sciencedirect.com/science/article/pii/S2238785424028254; https://doaj.org/toc/2238-7854
– Name: DOI
  Label: DOI
  Group: ID
  Data: 10.1016/j.jmrt.2024.12.022
– Name: URL
  Label: Access URL
  Group: URL
  Data: <link linkTarget="URL" linkTerm="https://doaj.org/article/66159f93f0d0494b8b6683f4a3faf27f" linkWindow="_blank">https://doaj.org/article/66159f93f0d0494b8b6683f4a3faf27f</link>
– Name: AN
  Label: Accession Number
  Group: ID
  Data: edsdoj.66159f93f0d0494b8b6683f4a3faf27f
PLink https://login.libproxy.scu.edu/login?url=https://search.ebscohost.com/login.aspx?direct=true&site=eds-live&scope=site&db=edsdoj&AN=edsdoj.66159f93f0d0494b8b6683f4a3faf27f
RecordInfo BibRecord:
  BibEntity:
    Identifiers:
      – Type: doi
        Value: 10.1016/j.jmrt.2024.12.022
    Languages:
      – Text: English
    PhysicalDescription:
      Pagination:
        PageCount: 14
        StartPage: 9926
    Subjects:
      – SubjectFull: Ti2AlC/TiC interface
        Type: general
      – SubjectFull: First-principles calculation
        Type: general
      – SubjectFull: Interface fracture toughness
        Type: general
      – SubjectFull: Tensile properties
        Type: general
      – SubjectFull: Fracture process
        Type: general
      – SubjectFull: Mining engineering. Metallurgy
        Type: general
      – SubjectFull: TN1-997
        Type: general
    Titles:
      – TitleFull: Interface bonding nature and tensile behaviour of Ti2AlC(0001)/TiC(111) interface from first-principles calculation
        Type: main
  BibRelationships:
    HasContributorRelationships:
      – PersonEntity:
          Name:
            NameFull: Xin Pei
      – PersonEntity:
          Name:
            NameFull: Meini Yuan
      – PersonEntity:
          Name:
            NameFull: Pengfei Zhou
      – PersonEntity:
          Name:
            NameFull: Wei Yang
      – PersonEntity:
          Name:
            NameFull: Yang Wang
      – PersonEntity:
          Name:
            NameFull: Lezhang Yin
      – PersonEntity:
          Name:
            NameFull: Xiaosheng Zhou
      – PersonEntity:
          Name:
            NameFull: Xingquan Shen
    IsPartOfRelationships:
      – BibEntity:
          Dates:
            – D: 01
              M: 11
              Type: published
              Y: 2024
          Identifiers:
            – Type: issn-print
              Value: 22387854
          Numbering:
            – Type: volume
              Value: 33
            – Type: issue
              Value: 9926-9939
          Titles:
            – TitleFull: Journal of Materials Research and Technology
              Type: main
ResultId 1