分子动力学模拟用贵金属势函数的应用与发展

摘要

势函数是用来描述介观层次系统中分子或原子间相互作用的一种数学模型，是在介观层次上进行材料显微结构分子动力学模拟的关键。针对贵金属及其合金总结了分子动力学模拟研究中常用势函数的枑型、数学形式和基本参数，介绍了各种势函数在实际研究中的具体应用情况，分析讨论了贵金属势函数的构建和应用中急需解决的问题、以及势函数研究的发展趋势。%Potential function is a kind of mathematical model used for describing the interactions between molecules or atoms in system at the mesoscopic scale. It’s crucial in studying the micro-structure of materials at the mesoscopic scale in molecular dynamic simulation. Some common interatomic potentials used in precious metals and their alloys are given in the present paper, including their specific functions, the parameters, the characteristics as well as practical applications. Finally, issues which need to work out were discussed in the process of building the potential models, and the tendency of future development of interatomic potentials of noble metals is put forward.