摘要
阐述了分子动力学模拟以及进行分子动力学模拟的基本条件及步骤,介绍了国内外分子动力学计算机模拟的研究现状,指出了分子动力学模拟方法应用的进一步发展方向。展望从原子尺度方面出发来研究材料力学的力学行为,特别对裂纹、错位和晶界以及它们的相互作用的研究是可行的。
In this paper,the concept of molecular dynamics simulation,the basic condition and the processes of the simulation are briefly introduced, and the eurrent status in molecular dynamics computer simulation are also introduced.In the end of the paper, the directions of molecular dynamics simulation ＇s future development are pointed out.This simulation used to research material mechanics,especially the crack,crystal boundaries and interaction of molecule is feasible.
出处
《机械管理开发》
2008年第2期174-176,共3页
Mechanical Management and Development
关键词
分子动力学
计算机模拟
研究方向
Molecular dynamics
Computer simulation
Research direction
