纳米工程中大规模分子动力学仿真算法的研究进展

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.

Development of Research in Large-scale Molecular Dynamics Algorithm for nano-engineering

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 one computer and paralleled algorithm which enhances the simulation scale of the system by running on multi-CPUs are introduced. The former includes Verlet table, Cell-Linked list, Verlet cell-linked list and Tabulated potential method and the latter includes atom decomposition, force decomposition and spatial decomposition. The present researches on serial algorithms and paralleled algorithms are reviewed too. Finally, it is pointed out that the present scale of molecular dynamics simulation still can not fulfill great demands from scientific research and simulation algorithms is urgent to make essential breakout.