摘要
原子间相互作用势是凝聚态物质在原子尺度上进行计算机模拟的基础,特别是用分子动力学和Monte Carlo方法对凝聚态物质的性质和过程进行模拟时,合适的原子间相互作用势是得到有意义的结果的前提和条件．可依据不同类型的相互作用如共价键、离子键、金属键和Van der Waals力等构建不同类型的原子间相互作用势,而且同一类型的相互作用也因所处理的性质或过程(如体积、表面、团簇、缺陷等)不同所采用的形式也不相同,这样就构建了大量的各种形式的原子间相互作用势．本文对凝聚态的计算机模拟中常用的原子间相互作用势进行分类介绍和简要的评述．
The interatomic potentials are very important in the computer simulation of condensed matters, especially for their properties and evolution processes based on molecular dynamics and Monte Carlo method. The choice of interatomic potentials affects the results greatly, which depends on the types of interaction, e.g. covalent bond, ionic bond, metallic interaction and Van der Waals force. Different potentials can be constructed according to the different interactions. For different types of phenomena of some interaction, different potentials can also be constructed. So, a great variety of potentials can be found in literature. The potentials, commonly used in computer simulation of condensed matters, are classified and some brief remarks for these potentials are given in the paper.
出处
《力学进展》
EI
CSCD
北大核心
2006年第3期321-343,共23页
Advances in Mechanics
基金
国家自然科学基金(50261001
10264001)资助项目~~
