掺杂元素X(B、Al、Sn、Co)对IDB-X/Diamond界面结合性能的影响  

Effect of doped elements X(B,Al,Sn,Co)on binding performance of IDB-X/Diamond interface

作　　者：简小刚[1] 姚文山 张毅 梁晓伟 胡吉博 陈哲[1] 陈茂林[1] JIAN Xiaogang;YAO Wenshan;ZHANG Yi;LIANG Xiaowei;HU Jibo;CHEN Zhe;CHEN Maolin(School of Mechanical Engineering,Tongji University,Shanghai 201804,China)

机构地区：[1]同济大学机械与能源工程学院,上海201804

出　　处：《金刚石与磨料磨具工程》2025年第1期37-45,共9页Diamond & Abrasives Engineering

基　　金：国家自然科学基金(51275358);中央高校专项基金(20140750)。

摘　　要：基于量子力学第一性原理,建立了IDB-B/Diamond、IDB-Al/Diamond、IDB-Sn/Diamond和IDB-Co/Diamond 4种膜基界面模型,计算了膜基界面结合能、差分电荷密度和布居数,以探究孕镶金刚石钻头(impregnated diamond bits,IDB)基体中的常用元素X(X=B、Al、Sn、Co)对IDB-X/Diamond膜基结合强度的影响机制。计算结果表明:膜基界面结合能大小为W_(ad-B)>W_(ad-Al)>W_(ad-Co)>W_(ad-Sn);B、Al是增强膜基结合强度的有益元素,因为B、Al原子的电荷主要转移到掺杂位点附近的C1~C3原子,其与C1~C3原子的键合作用强;Sn、Co会削弱膜基结合强度,这是由于Sn、Co原子与C1~C3原子的键合作用弱,同时膜基界面间的其他C原子因俘获电荷而相斥。压痕对比的实验结果与仿真结论相符。Objectives:At present,resource exploration and mining continue to expand to deep underground.Impregnated diamond bits(IDB)with excellent performance have become the main tool for deep underground drilling.Our research group has found that depositing a layer of CVD diamond coating in situ on the surface of IDB can achieve homogeneous epitaxial growth and heterogeneous epitaxial growth of diamond coatings,which can improve the working life of IDB.This article is based on the first principles of quantum mechanics and uses the CASTEP computational tool to study the influence mechanism of X(X=B,Al,Sn,Co)elements commonly used in the IDB on the interfacial bonding performance of CVD diamond coatings on IDB from a microscopic perspective.It provides a theoretical reference and basis for further optimizing the formulation of drill bit substrates and improving the interfacial bonding strength between the film and substrate.Methods:This article uses the CASTEP module of the quantum mechanics computing software Materials Studio to study the influence mechanism of X(X=B,Al,Sn,Co)elements commonly used in IDB on the interfacial bonding performance of CVD diamond coatings on IDB from a microscopic perspective.Firstly,establish[100]crystal orientation,3×3 size IDB,and CVD diamond coating supercell models,with dimensions of 7.54Å×7.54Å×3.56Åalong the X,Y,and Z directions.After adding a vacuum layer with a thickness of 12Å,the IDB model and CVD diamond coating model are obtained.Then,replace the C atoms at specific locations on the surface of the IDB model with X(X=B,Al,Sn,Co)atoms.Afterwards,the IDB-X substrate is combined with the CVD diamond coating model along the[100]crystal plane to establish an IDB-X/Diamond film substrate interface model.After testing,the film-substrate interface spacing is set to 2Å.Next,the CASTEP module is used to optimize the IDB-X/Diamond filmsubstrate interface model doped with X(X=B,Al,Sn,Co)atoms.The properties of the four film-substrate interface models are analyzed from the aspects of fi

关 键 词：第一性原理 金刚石涂层 膜基结合 电荷转移 布居数 压痕实验 

分 类 号：TQ164[化学工程—高温制品工业] TG58[金属学及工艺—金属切削加工及机床] TG74