基于第一性原理的镍/碳化钨复合钎涂层界面分析

doi:10.3901/JME.2024.04.296

机械工程学报 ›› 2024, Vol. 60 ›› Issue (4): 296-304.doi: 10.3901/JME.2024.04.296

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基于第一性原理的镍/碳化钨复合钎涂层界面分析

王星星^1,2, 吴港¹, 何鹏², 杨晓红³

1. 华北水利水电大学河南省高效特种绿色焊接国际联合实验室郑州 450045;
2. 哈尔滨工业大学先进焊接与连接国家重点实验室哈尔滨 150001;
3. 金华职业技术学院院士专家工作站金华 321017

收稿日期:2023-05-08 修回日期:2023-12-10 发布日期:2024-05-25
作者简介:王星星,男,1984年出生,工学博士,副教授,博士研究生导师。主要从事先进连接与智能制造、新材料及异种材料连接、钎焊过程高通量计算方面的研究。E-mail:wangxingxing@ncwu.edu.cn
基金资助:
国家自然科学基金(52071165,51705151); 河南省高层次人才特殊支持“中原英才计划-中原青年拔尖人才”; 河南省高校科技创新人才(22HASTIT026); 河南省优秀青年科学基金(202300410268); 先进焊接与连接国家重点实验室开放课题(AWJ-21M11); 龙门实验室开放课题(LMQYTSKT016)资助项目

First-principles Calculations on Interface Behavior of Ni/WC Composite Brazed Coatings

WANG Xingxing^1,2, WU Gang¹, HE Peng², YANG Xiaohong³

1. Henan International Joint Laboratory of High-efficiency Special Green Welding, North China University of Water Resources and Electric Power, Zhengzhou 450045;
2. State Key Laboratory of Advanced Welding and Joining, Harbin Institute of Technology, Harbin 150001;
3. Academician Expert Workstation, Jinhua Polytechnic, Jinhua 321017

Received:2023-05-08 Revised:2023-12-10 Published:2024-05-25

摘要/Abstract

摘要： 镍/碳化钨复合涂层具有高硬度、高耐磨性、低摩擦因数等优点,已在农业机械、磨料磨具、新能源领域广泛应用。为此,采用第一性原理密度泛函理论研究工程机械用镍/碳化钨复合钎涂层Ni (111)/WC (0001)界面和Ni (111)/W₂C (0001)界面行为,讨论碳化钨增强镍基复合钎涂层中W₂C相对耐磨涂层性能的影响规律。第一性原理计算结果表明,选取5层Ni (111)表面、9层WC (0001)表面和9层W₂C (0001)表面代替块体特征,在6种堆叠方式中,Ni (111)/WC (0001)界面C终端B位置堆叠黏附功最高为7.42 J/m²,即界面结合强度最高;系统分析不同界面电子结构发现,镍原子更倾向与碳原子结合成键,Ni-C之间主要为离子键特性,界面镍原子金属键性质比非界面镍原子大幅减弱,复合涂层界面应严格控制W₂C相生成。可为高耐磨高硬高强复合涂层的制造生产提供理论依据。

关键词: 镍/碳化钨涂层, 钎焊, 界面行为, 第一性原理, 界面黏附功

Abstract: Ni/WC composite coating has been widely used in agricultural machinery, mould processing and new energy resources fields for its high hardness, high wear resistance and low friction coefficient. The first-principles calculation is used to study the Ni(111)/WC(0001) interface and Ni(111)/W₂C(0001) interface behavior in Ni/WC composite brazed coating of construction machinery. The influence of W₂C on the wear resistance of WC-reinforced Ni matrix composite brazed coatings is discussed. The calculation results reveal that the 5 atom-layers Ni(111) surface, 9 atom-layers WC(0001) surface and 9 atom-layers W₂C(0001)surface are selected to represent the block characteristics. Among the six stacking sequences, the highest Wad(adhesion work) is 7.42J/m² at B site from C-terminated structure of Ni(111)/WC(0001) interface, then the interface bonding strength is the highest. The systematic analysis of the electronic structures at different interfaces shows that Ni atoms are more likely to bond with C atoms, the properties of bonds between Ni and C atoms are mainly ionic bonding, and the properties of metallic bonding between Ni atoms at the interface are much weaker than non-interface Ni atoms.W₂C phase should be strictly controlled at the coating interface. The theoretical basis is provided for the manufacture of high wear resistance, high hardness and high strength composite coatings.

Key words: Ni/WC coating, brazing, interface behavior, first principle calculation, adhesion work

中图分类号:

TG454

王星星, 吴港, 何鹏, 杨晓红. 基于第一性原理的镍/碳化钨复合钎涂层界面分析[J]. 机械工程学报, 2024, 60(4): 296-304.

WANG Xingxing, WU Gang, HE Peng, YANG Xiaohong. First-principles Calculations on Interface Behavior of Ni/WC Composite Brazed Coatings[J]. Journal of Mechanical Engineering, 2024, 60(4): 296-304.

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基于第一性原理的镍/碳化钨复合钎涂层界面分析

First-principles Calculations on Interface Behavior of Ni/WC Composite Brazed Coatings

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