Template effect in TiN/AlN multilayered coatings from first principles

Deqiang Yin, Xianghe Peng, Yi Qin, Zhongchang Wang

    Research output: Contribution to journalArticlepeer-review

    20 Citations (Scopus)

    Abstract

    Abstract Multilayered TiN/AlN coatings find many technological applications where superhardness is suspected to be affected by AlN structures and template effect. Here, we demonstrate, by first-principles calculations on alternative adsorptions of Al and N atoms on Ti- and N-terminated TiN surfaces, that the preferred stacking sequences (i.e., having the largest adsorption energy) transform from fcc- to hcp- mode in first a few AlN layers. Using several analytic methods, we identify that for the T-terminated surface, the third added N layer is critical to inducing the structural transition of AlN, weakening the interaction between the second added Al and first added N atoms. The findings provide insight to the complicated template effects in TiN/AlN multilayered coatings, which are practically relevant for further improving property of multilayered coatings at the atomic scale.

    Original languageEnglish
    Article number10511
    Pages (from-to)10095-10101
    Number of pages7
    JournalCeramics International
    Volume41
    Issue number8
    DOIs
    Publication statusPublished - 2015 Sep 1

    Keywords

    • First-principles
    • Template effect
    • TiN/AlN multilayered coatings

    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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