中文摘要：

分别从分子动力学基本原理、晶体铜原子结构建模和晶体缺陷分析三方面开展了晶体铜微探针纳米刻划的三维分子动力学建模研究。研究结果表明：在合理地选择分子动力学模拟参数的基础上,基于晶体结构、重位点阵和维诺图分别建立单晶铜、双晶铜和纳米晶体铜的原子结构模型,并结合先进的晶体缺陷分析技术,可为系统开展晶体铜微探针纳米刻划的分子动力学模拟提供技术保障。

英文摘要：

This paper investigated MD modeling of probe-based nanoscratching on crystalline copper from following three aspects：choosing optimized parameters from fundamental principle of MD simulation;construction of atomic structures of crystalline copper（single crystal,bi-crystal,and nanocrystalline） based on crystal structure,coincidence site lattice,and Voronoi diagram;analysis of defect structure by advanced defect analysis technique.It indicates that the MD modeling presented can enhance the MD simulation of probe-based nanoscratching on crystalline copper significantly.