摘要
本研究综述了分子动力学模拟的基本原理和牛顿运动方程,介绍了有限差分算法中的Verlet算法和Gear算法,对势和多体势两种函数的发展。最后,通过基于分子动力学分析国内外微纳米切削加工模拟的研究进展和建立纳米切削单晶铜仿真模型,验证了分子动力学能够作为一种有效的仿真工具帮助人们认识微观世界,并且探讨了其研究现状的不足及进一步研究的方向。
The basic principles of molecular dynamics simulation and Newtonian equation of motion are summarized. The related finite difference techniques comprise Verlet algorithm, gear algorithm. The progress in the two-body potential and the many- body potential are described. Finally, the research state of micro-nanometric machining simulation is analyzed and the MD model of nanometrie cutting is established based on molecular dynamics theory. It is verified that molecular dynamics simulation can be used as an effective tool to help people understand the microscopic world. The deficiency of the research state and some directions of further researches are discussed.
出处
《黑龙江科学》
2014年第3期27-29,共3页
Heilongjiang Science
关键词
分子动力学
有限差分算法
原子间作用势
纳米加工
molecular dynamics
finite difference technique
interatomic potential
nanometric machining
