【摘要】 分子动力学是一种模拟物质结构和性质的方法,概括了分子动力学模拟的基本原理与技术,总结分析了分子动力学在冶金中的应用现状。基于微、介观尺度存在的小尺寸效应,简要介绍了笔者用分子动力学方法在研究钢液中纳米夹杂物的热力学、界面性质等方面的前期工作进展。基于洁净钢技术快速发展的趋势,指出分子动力学在钢铁冶金中将获得广泛应用。更多还原

【Abstract】 Molecular dynamics is a method for simulating microstructure and properties of matter.The basic principles and methods of molecular dynamics simulation are generalized.Application of molecular dynamics on metallurgy is summarized.Based on small size effect of microscopic and mesoscopic scale,the earlier stage study progress of the author on thermodynamics and interfacial properties of nano-inclusions in molten steel by molecular dynamics are introduced.Based on development trend of clean steel technology,molecular dynamics will be adopted widely in ferrous metallurgy.更多还原