Molecular Dynamics Modeling of Probe-based Nanoscratching on Crystalline Copper

Abstract

Abstract:

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.

Key words: nanoscratching, crystalline copper, molecular dynamics(MD), defect analysis

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。

关键词: 纳米刻划, 晶体铜, 分子动力学, 缺陷分析

CLC Number:

TG501.1

ZHANG Dun-Jie, SUN Chao, YAN Yong-Da, LIANG Ying-Chun, DONG Shen. Molecular Dynamics Modeling of Probe-based Nanoscratching on Crystalline Copper[J]. China Mechanical Engineering, 2012, 23(8): 967-971.

张俊杰, 孙涛, 闫永达, 梁迎春, 董申. 晶体铜微探针纳米刻划的分子动力学建模[J]. 中国机械工程, 2012, 23(8): 967-971.

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