首页|基于第一性原理的镍/碳化钨复合钎涂层界面分析

基于第一性原理的镍/碳化钨复合钎涂层界面分析

扫码查看
原文链接
  • NETL
  • NSTL
  • 万方数据
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.
First-principles Calculations on Interface Behavior of Ni/WC Composite Brazed Coatings
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.

Ni/WC coatingbrazinginterface behaviorfirst principle calculationadhesion work

王星星、吴港、何鹏、杨晓红

展开 >

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

金华职业技术学院院士专家工作站 金华 321017

镍/碳化钨涂层 钎焊 界面行为 第一性原理 界面黏附功

国家自然科学基金国家自然科学基金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河南省优秀青年科学基金先进焊接与连接国家重点实验室开放基金龙门实验室开放基金

520711655170515122HASTIT026202300410268AWJ-21M11LMQYTSKT016

2024

10.3901/JME.2024.04.296

机械工程学报
中国机械工程学会

机械工程学报

CSTPCD北大核心
影响因子：1.362
ISSN：0577-6686
年,卷(期)：2024.60(4)
  • 29