不同原子堆垛的WC(0001)/TiN(111)涂层界面的结合强度建模与分析

徐少丽; 张锁怀; 候逸群; 祝梦洁

人工晶体学报, 2020, 49 (10): 1917, 网络出版: 2021-01-09

不同原子堆垛的WC(0001)/TiN(111)涂层界面的结合强度建模与分析

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

论文大纲

徐少丽 ^1,2,*张锁怀 ^1,2候逸群 ^1,2祝梦洁 ¹

作者单位

¹ 上海应用技术大学，上海 201418

² 上海物理气相沉积(PVD)超硬涂层及装备工程技术研究中心，上海 201418

WC/TiN界面第一性原理结合能界面能电子结构键合 WC/TiN interface first principle binding strength interface energy electronic structure bonding

摘要

WC(0001)与TiN(111)涂层界面的结合强度取决于其界面性质。本文采用第一性原理讨论WC(0001)与TiN(111)界面的结合能、界面能、电子结构和成键情况。结果表明:(1)在所有考虑的终端界面之中，结合能从大到小依次为C-HCP-Ti界面(9.19 J/m2)、W-OT-Ti界面(4.28 J/m2)、W-OT-N界面(2.98 J/m2)。(2)C-HCP-Ti界面存在强共价键，两者结合强度最强。W-OT-Ti界面存在共价键和部分金属键，结合强度次于C-HCP-Ti界面结合强度。对于W-OT-N，其界面结合强度为弱共价键，结合强度相对较弱。(3)在整个ΔμC范围内W-OT-Ti、W-OT-N和C-HCP-Ti三种界面的界面能为负，说明这三种界面具有超高稳定性。

Abstract

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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徐少丽, 张锁怀, 候逸群, 祝梦洁. 不同原子堆垛的WC(0001)/TiN(111)涂层界面的结合强度建模与分析[J]. 人工晶体学报, 2020, 49(10): 1917. 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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