准晶与其近似相模拟中的势函数 - 中国有色金属学报.pdfVIP

20 5 2010 5 Vol.20 No.5 The Chinese Journal of Nonferrous Metals May 2010 1004-0609(2010)05-0969-07 ( 410082) Dzugutov LJG Dzugutov LJG Moriarty-Widom Force Match Realistic Realistic O 469 A Interatomic potentials for simulation of quasicrystal and its approximant KONG Xiang-chun, HU Wang-yu, DENG Hui-qiu (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 sy