文档介绍：第 44 卷第 2 期机械工程学报
2008 年 2 月 CHINESE JOURNAL OF MECHANICAL ENGINEERING Feb. 2008
纳米工程中大规模分子动力学
仿真算法的研究进展*
唐玉兰 1 胡适 1 王东旭 1 赵健伟 1 梁迎春 2 董申 2
(1. 南京大学化学化工学院南京 210093;
2. 哈尔滨工业大学机电工程学院哈尔滨 150009)
摘要:综述了借助分子动力学仿真方法研究纳米工程领域中的单晶材料纳米压痕、拉伸、切削和磨削,非晶材料的纳米压痕
和多晶材料的塑性变形等方面。介绍提高单机仿真规模的 Verlet 列表法、Cell Linked 链表法、网格邻近列表链表法和列表势
等串行算法,还描述原子分解法、作用力分解法和空间区域分解法等通过增加 CPU 的数量使仿真规模得到大大提高的并行
算法。同时,从串行算法和并行算法两方面对国内外学者在该领域的研究现状进行较全面的综述。最后,指出目前的分子动
力学仿真规模还不足以满足需求,仿真算法还需本质上的突破。
关键词:分子动力学仿真算法纳米工程串行算法并行算法
中图分类号:
Development of Research in Large-scale Molecular Dynamics
Algorithm for Nano-engineering
TANG Yulan1 HU Shi1 WANG Dongxu1 ZHAO Jianwei1
LIANG Yingchun2 DONG Shen2
(1. College of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093;
2. School of Mechatronics Engineering, Harbin Institute of Technology, Harbin 150009)
Abstract:The researches on nano-engineering by the molecular dynamics simulation method are reviewed, such as nano-indentation,
nano-tensile, nano-cutting and nano-grinding of single-crystalline, nano-indentation of amorphous materials and plastic deformation
of polycrystalline. Serial algorithm which improves performance on puter and paralleled algorithm which enhances the
simulation scale of the system by running on multi-CPUs are introduced. The former includes Verlet table, Cell-Linke