Adhesion, atomic structure, and bonding variation at TiN/VN interface by chemical segregation

Deqiang Yin, Xianghe Peng, Yi Qin, Zhongchang Wang

    Research output: Contribution to journalArticle

    4 Citations (Scopus)

    Abstract

    Introduction of alloying elements often alters properties of materials. In the technologically significant multilayered superlattice coatings, interfaces are known to play a key role in the deformation mechanisms, especially in the phenomenon of interface-induced superhardness at nanoscale. Here, we elucidate, by first-principles calculations, atomic structure of TiN/VN interface and its relationship to adhesion upon introducing Cr, Mo, Ta, Y, Al, Nb, Zr, and Sc, the very commonly occurring alloying elements in the coating. We find that the elements Cr, Mo, Ta, Y weaken substantially interfacial adhesion, whereas the others modify adhesion only slightly. The bond length, charge transfer, and interactions between atoms at interface are found to be the key factors to understanding the origin of shift in properties in the coatings with the chemical alloying. Using several methods of analysis, we have clarified electronic mechanism behind the variation induced by alloying elements and determined the interfacial bonding nature to be mainly ionic with a certain degree of covalency. The theoretical calculations presented provide insight into the complex electronic properties of the TiN/VN interfaces with alloying elements. Our findings help enhance performances of the multilayered coatings for wide-ranging applications.

    Original languageEnglish
    Pages (from-to)1261-1270
    Number of pages10
    JournalSurface and Interface Analysis
    Volume44
    Issue number9
    DOIs
    Publication statusPublished - 2012 Sep

    Keywords

    • adhesion and bonding
    • first-principles calculations
    • interface
    • multilayered coatings

    ASJC Scopus subject areas

    • Chemistry(all)
    • Condensed Matter Physics
    • Surfaces and Interfaces
    • Materials Chemistry
    • Surfaces, Coatings and Films

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