表面掺杂增强金刚石/铜复合材料界面结合的计算研究  

Computational study on the interfacial bonding of surface-doped reinforced diamond-Cu composites

作　　者：李跃 杨雪峰[1,2] 韩金江 孟汝浩 左宏森 栗正新[1] 汪勇杰[1] LI Yue;YANG Xuefeng;HAN Jinjiang;MENG Ruhao;ZUO Hongsen;LI Zhengxin;WANG Yongjie(School of Materials Science and Engineering,Henan University of Technology,Zhengzhou 450001,China;Henan Huanghe Whirlwind Co.,Ltd.,Xuchang 461500,China)

机构地区：[1]河南工业大学材料科学与工程学院,河南郑州450001 [2]河南黄河旋风股份有限公司,河南许昌461500

出　　处：《超硬材料工程》2024年第3期25-31,共7页Superhard Material Engineering

基　　金：河南省重大科技专项“高端超硬材料制品关键技术研究及产业化”(221100230100)。

摘　　要：采用基于密度泛函理论的材料模拟程序CASTEP模块,研究B、N、Si掺杂对金刚石表面结构的影响。结果表明,B、N、Si的掺杂可以改变金刚石表面的电子状态,其中硼原子会与碳原子形成强的键合作用,而硅和氮原子则形成弱的键合作用。并以B、N、Si封端金刚石作为增强体,分析掺杂金刚石对金刚石/铜复合材料的影响,结果表明,对金刚石进行表面掺氮和掺硅可以提高金刚石/铜界面的结合强度,其中掺氮的效果最好。电子态密度表明,掺杂金刚石表面第一层原子在费米能级附近的电子状态分布对电子-声子耦合有利。The effect of B,N and Si doping on the surface structure of diamond is studied by using the model building method of CASTEP module of Materials Studio software.The results show that the doping of B,N and Si can change the electronic state of the diamond surface,in which boron atoms will form strong bonding with carbon atoms,while silicon and nitrogen atoms will form weak bonding.And the effect of doped diamond on diamond-copper composites is analyzed by using B,N,and Si capped diamond as the reinforcement.The results show that surface doping of diamond with nitrogen and silicon can improve the bond strength of diamond/copper interface,among which nitrogen doping has the best effect.The density of electronic states shows that the distribution of electronic states near the Fermi energy level of the first layer of atoms on the doped diamond surface is favorable for electron-phonon coupling.

关 键 词：金刚石/铜 表面掺杂 封端金刚石 结合强度 态密度 

分 类 号：TG71[金属学及工艺—刀具与模具] TQ164[化学工程—高温制品工业]