(湖南大學(xué) 物理與微電子科學(xué)學(xué)院，長沙 410082)
摘 要: 原子間相互作用勢函數(shù)是從原子尺度上對(duì)材料各種特性進(jìn)行計(jì)算機(jī)模擬研究的基礎(chǔ)。由于準(zhǔn)晶及其近似相特殊的幾何構(gòu)型，其采用的相互作用勢的主要特點(diǎn)是包含傳統(tǒng)勢函數(shù)中沒有的振蕩項(xiàng)。準(zhǔn)晶體系勢函數(shù)大體分為兩類：一類是以Dzugutov勢和LJG勢為代表的基于傳統(tǒng)勢函數(shù)的作用勢。這兩種勢常用于單原子體系與雙原子體系的準(zhǔn)晶體系模擬，Dzugutov勢是一種短程相互作用，它傾向于形成聚四面體，常用于玻璃態(tài)的體系中。LJG勢加強(qiáng)了長程相互作用，是簡單準(zhǔn)晶體系模擬中應(yīng)用最廣泛的相互作用勢。另一類是以Moriarty-Widom勢與Force Match方法勢為代表的Realistic型勢函數(shù)，這種勢函數(shù)基于第一性原理計(jì)算或?qū)嶒?yàn)結(jié)果，在多元合金準(zhǔn)晶體系模擬中有廣泛的應(yīng)用。主要介紹以上兩類勢函數(shù)，并對(duì)其特點(diǎn)進(jìn)行評(píng)述。
關(guān)鍵字: 原子間相互作用勢；準(zhǔn)晶；勢函數(shù)；準(zhǔn)晶勢函數(shù)；Realistic型勢函數(shù)；計(jì)算機(jī)模擬
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
