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
王星星 1吴港 2何鹏 3杨晓红4
作者信息
- 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;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
- 2. 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
- 3. 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
- 4. 金华职业技术学院院士专家工作站 金华 321017
- 折叠
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.
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 7.42 J/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.
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Key words
Ni/WC coating/brazing/interface behavior/first principle calculation/adhesion work引用本文复制引用
基金项目
国家自然科学基金(52071165)
国家自然科学基金(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"项目()
河南省高等学校科技创新人才项目(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基金(AWJ-21M11)
龙门实验室开放基金(LMQYTSKT016)
出版年
2024
NETL
NSTL
万方数据