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| 分子动力学模拟用贵金属势函数的应用与发展 |
| The Development and Application of the Interatomic Potentials of Precious Metals for Molecular Dynamics Simulation |
| Received:February 01, 2013 |
| DOI： |
| 中文关键词: 金属材料 贵金属 势函数 分子动力学 模拟 介观 |
| 英文关键词: metal materials precious metals interatomic potentials molecular dynamic simulation mesoscopic scale |
| 基金项目:国家自然科学基金(51267007、51164015)、云南省基金项目(2010CD126、2012FB195、2011FA026)、国家科技支撑计划(2012BAE06B05)、云南省科技创新团队(2012HC027)、昆明市科技创新团队(2012-01-01-A-R-07-0005)、云南省院所专项(2012B002)。 |
| Author Name | Affiliation | E-mail | | XIA Lu | School of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093, China | fermi_gas@sina.com.cn | | CHEN Song | School of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093, China | | | LU Jiansheng | School of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093, China | cs@ipm.com.cn | | XIE Ming | Sate Key Laboratory of Advanced Technologies for Comprehensive Utilization of Platinum Metal,Kunming Institute of Precious Metals, Kunming 650106, China | | | PAN Yong | Sate Key Laboratory of Advanced Technologies for Comprehensive Utilization of Platinum Metal,Kunming Institute of Precious Metals, Kunming 650106, China | | | HU Jieqiong | Sate Key Laboratory of Advanced Technologies for Comprehensive Utilization of Platinum Metal,Kunming Institute of Precious Metals, Kunming 650106, China | | | YANG Youcai | Sate Key Laboratory of Advanced Technologies for Comprehensive Utilization of Platinum Metal,Kunming Institute of Precious Metals, Kunming 650106, China | | | ZHANG Jiming | Sate Key Laboratory of Advanced Technologies for Comprehensive Utilization of Platinum Metal,Kunming Institute of Precious Metals, Kunming 650106, China | | | WANG Song | Sate Key Laboratory of Advanced Technologies for Comprehensive Utilization of Platinum Metal,Kunming Institute of Precious Metals, Kunming 650106, China | | | CHEN Yongtai | Sate Key Laboratory of Advanced Technologies for Comprehensive Utilization of Platinum Metal,Kunming Institute of Precious Metals, Kunming 650106, China | | | WANG Saibei | Sate Key Laboratory of Advanced Technologies for Comprehensive Utilization of Platinum Metal,Kunming Institute of Precious Metals, Kunming 650106, China | | | WEI Kuan | Sate Key Laboratory of Advanced Technologies for Comprehensive Utilization of Platinum Metal,Kunming Institute of Precious Metals, Kunming 650106, China | | | LI Aikun | Sate Key Laboratory of Advanced Technologies for Comprehensive Utilization of Platinum Metal,Kunming Institute of Precious Metals, Kunming 650106, China | | | LI Muyang | Sate Key Laboratory of Advanced Technologies for Comprehensive Utilization of Platinum Metal,Kunming Institute of Precious Metals, Kunming 650106, China | | | REN Xianli | Sate Key Laboratory of Advanced Technologies for Comprehensive Utilization of Platinum Metal,Kunming Institute of Precious Metals, Kunming 650106, China | |
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| 中文摘要: |
| 势函数是用来描述介观层次系统中分子或原子间相互作用的一种数学模型，是在介观层次上进行材料显微结构分子动力学模拟的关键。针对贵金属及其合金总结了分子动力学模拟研究中常用势函数的类型、数学形式和基本参数，介绍了各种势函数在实际研究中的具体应用情况，分析讨论了贵金属势函数的构建和应用中急需解决的问题、以及势函数研究的发展趋势。 |
| 英文摘要: |
| Potential function is a kind of mathematical model used for describing the interactions between molecules or atoms in system at the mesoscopic scale. It’s crucial in studying the micro-structure of materials at the mesoscopic scale in molecular dynamic simulation. Some common interatomic potentials used in precious metals and their alloys are given in the present paper, including their specific functions, the parameters, the characteristics as well as practical applications. Finally, issues which need to work out were discussed in the process of building the potential models, and the tendency of future development of interatomic potentials of noble metals is put forward. |
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