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

作　　者：王星星[1,2] 吴港 何鹏 杨晓红[3] WANG Xingxing;WU Gang;HE Peng;YANG Xiaohong(Henan International Joint Laboratory of High-efficiency Special Green Welding,North China University of Water Resources and Electric Power,Zhengzhou 450045;State Key Laboratory of Advanced Welding and Joining,Harbin Institute of Technology,Harbin 150001;Academician Expert Workstation,Jinhua Polytechnic,Jinhua 321017)

机构地区：[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

出　　处：《机械工程学报》2024年第4期296-304,共9页Journal of Mechanical Engineering

基　　金：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。

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W_(2)C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/m^(2),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W_(2)C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。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)/W_(2)C(0001)interface behavior in Ni/WC composite brazed coating of construction machinery.The influence of W_(2)C 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 W_(2)C(0001)surface are selected to represent the block characteristics.Among the six stacking sequences,the highest Wad(adhesion work)is 7.42J/m^(2) 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.W_(2)C 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.

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 

分 类 号：TG454[金属学及工艺—焊接]