Journal of Synthetic Crystals, Volume. 49, Issue 10, 1917(2020)

Modeling and Analysis of Binding Strength of WC(0001)/TiN(111) Coating Interfaces for Different Atomic Stacks

XU Shaoli1...2,*, ZHANG Suohuai1,2, HOU Yiqun1,2 and ZHU Mengjie1 |Show fewer author(s)
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    The bonding strength of WC(0001)/TiN(111) interface depends on the interface properties. The binding strength, interface energy, electronic structure and bonding of the WC(0001)/TiN(111) interface were investigated by first principles.The results show that: (1) for all interfaces, the order from large to small is C-HCP-Ti(9.19 J/m2), W-OT-Ti( 4.28 J/m2) and W-OT-N( 2.98 J/m2). (2) the interface bonding mode of C-HCP-Ti is strong covalent bond, the binding strength of the two is the strongest. The bonding mode of W-OT-Ti interface are covalent bond and partial ionic bond, which are inferior to that of C-HCP-Ti interface binding strength. For W-OT-N, the interface binding strength is metallic bond, and the binding strength is relatively weak. (3) for these three types of interfaces, the interface energy of W-OT-Ti, W-OT-N and C-HCP-Ti in the whole ΔμC range can be negative, which indicate that these three interfaces have ultra-high stability.

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    XU Shaoli, ZHANG Suohuai, HOU Yiqun, ZHU Mengjie. Modeling and Analysis of Binding Strength of WC(0001)/TiN(111) Coating Interfaces for Different Atomic Stacks[J]. Journal of Synthetic Crystals, 2020, 49(10): 1917

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    Paper Information

    Category:

    Received: --

    Accepted: --

    Published Online: Jan. 9, 2021

    The Author Email: Shaoli XU (1113172192@qq.com)

    DOI:

    CSTR:32186.14.

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