基于分子动力学的单晶硅压痕过程计算机仿真研究

对单晶Si的压痕过程进行了分子动力学模拟.采用Morse势函数描述原子间的相互作用,以牛顿方程建立力学运动方程,使用改进后的Verlet算法解原子运动轨迹,通过对MD仿真结果的分析研究,将压痕过程分为三个特征阶段,即初期弹性变形阶段、中期塑性变形阶段及非晶层形成阶段.并从原子角度分析了压痕过程中原子间势能、磨削力的变化、应力状态、磨削温度等特征,解释了微观材料的去除和表面形成机理.

The Study of Molecular Dynamics Simulation of Nanometric Grinding Process

In this paper,molecular dynamics simulation is carried on the nanometer grinding of monocrystalline silicon.The Newton's equations of motion are solved utilizing the Morse potential function. The Verlet algorithm is employed to solve atom trajectories. In analyzing simulation results,the grinding machining process is divided into three ordinal phases:elastic deformation phase, ductile deformation phase and noncrystalline layer generation phase.From atomic scale,some phenomena,such as the variation of potential energy,grinding force,stress distribution and grinding temperature,are analyzed,and the mechanism of cutting and surface generation in nano-cutting are illustrated.