晶向对金刚石涂层膜基界面结合强度的影响

摘要

Models of diamond coating at the film-substrate interface based on cemented carbide are built by the method of molecular dynamics which are with [100 ],[1 10 ],[1 1 1 ]crystal orientation.The Morse potential,Tersoff potential and LJ potential are coupled with each other to represent the interaction of the atoms of these models.Molecular dynamics simulation software Lammps is applied to study the mechanical performance of models of the crystal orientation.The results show that the adhesive strength of the model of [100]crystal orientation is maximal and the adhesive strength of the model of [1 1 1]crystal orientation ranked middle,while the adhesive strength of the model of [1 10] crystal orientation is minimal.Furthermore,the modulus of elasticity of the models of [100],[1 10], [1 1 1]crystal orientation have similar law.%基于分子动力学方法，建立了[100]、[110]、[111]三种常见沉积晶向的硬质合金基底金刚石涂层膜基界面模型。采用 Morse 势函数、Tersoff 势函数以及 LJ 势函数相互耦合的方法，对模型原子间的相互作用进行了精确表征，借助分子动力学仿真软件 Lammps 对以上模型的力学性能进行了仿真分析。结果表明：沉积晶向为[100]的金刚石涂层膜基界面拉伸强度最大，[111]晶向次之，[110]晶向最小，并且弹性模量值随涂层晶向的变化规律与之趋同。