材料摩擦磨损分子动力学模拟的研究进展

摘要

With the development of new technologies and the increasing complexity of service environments, the traditional experimental researches cannot address the instrinsic mechanism of frictional wear. Therefore, numerical simulation has been used to study the friction and wear behaviors. Particularly, with the ongoing development of atomic-scale theory model and computational capacity, molecular dynamics method has been verified as an effective toolto study the friction and wear.This review article provides a comprehensive summary of the recent progress in molecular dynamics simulation in the friction and wear of materials. Firstly, the review describes the establishment of potential energy function in the molecular dynamic simulation. Secondly, three contact models of friction and wear used in the molecular dynamics simulation are introduced. Thirdly, the review focuses on the effect of parameters, including contact area, normal load, temperature, velocity and crystallographic orientation, on the frictional wear of materials in the perspective of molecular dynamic simulation. Finally, the review identifies a number of key remaining problems to be addressed in the molecular dynamics simulation in the frictional wear process, and presents an outlook for this research field.%随着新技术的发展以及材料服役环境的日益复杂化,传统的试验研究已经不能满足人们对摩擦磨损的认识需求,因此必须借助数值模拟方法来研究材料的摩擦磨损行为.特别是随着近年来原子尺度理论模型的不断完善和计算机运算能力的不断提高,分子动力学模拟已经成为研究材料摩擦磨损行为和机制的重要方法.本文详细综述了材料摩擦磨损分子动力学模拟的国内外研究现状.首先阐述了分子动力学模拟中势能函数的建立;其次介绍了材料摩擦磨损分子动力学模拟常用的接触模型;然后概述了采用分子动力学模拟方法研究接触面积、载荷、温度、速度和晶体取向等因素对材料摩擦磨损的影响;最后指出了目前材料摩擦磨损分子动力学模拟中存在的一些问题,并对未来发展方向进行了展望.