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

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.