Tensile and fracture process of the TiN/VN interface from first principles

Deqiang Yin, Yi Yang, Xianghe Peng, Yi Qin, Zhongchang Wang

    Research output: Contribution to journalArticlepeer-review

    35 Citations (Scopus)


    We have conducted a comprehensive first-principles investigation of tensile and fracture process of the TiN/VN interface by focusing on the strain-stress relationships, the ideal tensile strength and bonding breaking process. The deformation analysis reveals that all bonds are extended at the initial stage until the critical point of fracture is reached. The fracture occurs between the second and third layers on the VN side in both (111) and (001) interfaces and the interaction of potential bonds of facture weakens gradually with the increment of strain during the tensile process. By using several analytical techniques, we identify a charge transfer in both the TiN and VN layers near to interface at the points of fracture during the tensile process, which plays a crucial role in affecting the fracture process. We further demonstrate that the fracture of the TiN/VN interface occurs within the VN and that adhesion energy cannot be simply used to represent tensile strength.

    Original languageEnglish
    Pages (from-to)14453-14462
    Number of pages10
    JournalCeramics International
    Issue number9 PART A
    Publication statusPublished - 2014


    • C. Fracture
    • First-principles calculations
    • Tensile
    • TiN/VN interfaces

    ASJC Scopus subject areas

    • Ceramics and Composites
    • Process Chemistry and Technology
    • Electronic, Optical and Magnetic Materials
    • Surfaces, Coatings and Films
    • Materials Chemistry


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