(湖南大学 物理与微电子科学学院，长沙 410082)
摘 要: 原子间相互作用势函数是从原子尺度上对材料各种特性进行计算机模拟研究的基础。由于准晶及其近似相特殊的几何构型，其采用的相互作用势的主要特点是包含传统势函数中没有的振荡项。准晶体系势函数大体分为两类：一类是以Dzugutov势和LJG势为代表的基于传统势函数的作用势。这两种势常用于单原子体系与双原子体系的准晶体系模拟，Dzugutov势是一种短程相互作用，它倾向于形成聚四面体，常用于玻璃态的体系中。LJG势加强了长程相互作用，是简单准晶体系模拟中应用最广泛的相互作用势。另一类是以Moriarty-Widom势与Force Match方法势为代表的Realistic型势函数，这种势函数基于第一性原理计算或实验结果，在多元合金准晶体系模拟中有广泛的应用。主要介绍以上两类势函数，并对其特点进行评述。
关键字: 原子间相互作用势；准晶；势函数；准晶势函数；Realistic型势函数；计算机模拟
quasicrystal and its approximant
（College of Physics and Micro-electronic Science, Hunan University, Changsha 410082, China）
Abstract:Interaction potentials are essential in the atomic-scale computer simulation for materials properties. In contrast to the regular potentials, the potential functions for quasicrystal and its approximant have many local minimums due to its particular topology. There are mainly two kinds of potentials for quasicrystal. One is the potentials based on regular ones represented by Dzugutov potential and LJG potential. They are generally applied in the simulation of monatomic and diatomic systems. Dzugutov potential is a short-term interaction which strongly favors polytetrahedral clusters, and it is frequently applied in the simulation of glasses. LJG potential strengthens the long-range interaction compared to Dzugutov potential. It is the most widely used interaction in the simulation of simple systems. The other kind is Realistic potentials represented by Moriarty-Widom potential and potentials from Force Match method. These potentials are based on the first principle and experimental results, which plays an important role in the simulation of alloy systems such as AlNiCo. Those potentials are reviewed and some remarks are given.
Key words: interatomic potential; quasicrystal; potential function; quasicrystal potential function; Realistic potential function; computer simulation
