| 凝聚态物质计算和模拟中使用的相互作用势 |
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| 引用本文： | 欧阳义芳,钟夏平.凝聚态物质计算和模拟中使用的相互作用势[J].力学进展,2006,36(3):321-343. |
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| 作者姓名： | 欧阳义芳 钟夏平 |
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| 作者单位： | 广西大学物理科学与工程技术学院 |
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| 基金项目： | 国家自然科学基金(50261001,10264001)资助项目~~ |
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| 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.
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| 关 键 词： | 原子间相互作用势 凝聚态物质 分子动力学模拟 嵌入原子理论 多体势 |
| 收稿时间： | 06 13 2005 12:00AM |
| 修稿时间： | 2005-06-132006-03-23 |
INTERATOMIC POTENTIALS FOR COMPUTER SIMULATION OF CONDENSED MATTERS |
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| OUYANG Yifang,ZHONG Xiaping.INTERATOMIC POTENTIALS FOR COMPUTER SIMULATION OF CONDENSED MATTERS[J].Advances in Mechanics,2006,36(3):321-343. |
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| Authors: | OUYANG Yifang ZHONG Xiaping |
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| Affiliation: | The College of Physics Science and Technology, Guangxi University, Nanning 530004, China |
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| Abstract: | 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. |
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| Keywords: | interatomic potentials condensed matter molecular dynamics embedded atom method many-body potential |
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