物理化学学报 >> 2003, Vol. 19 >> Issue (01): 13-16.doi: 10.3866/PKU.WHXB20030104

研究论文 上一篇    下一篇

二十面体准晶对非晶形成影响的模拟

周国荣;吴佑实;张川江;赵芳   

  1. 山东大学(南校区)材料科学与工程学院,济南 250061
  • 收稿日期:2002-05-14 修回日期:2002-06-12 发布日期:2003-01-15
  • 通讯作者: 吴佑实 E-mail:Wysh@163.com

Molecular Dynamics Simulations of the Effect of Icosahedral Quasicrystal on the Formation of Amorphous

Zhou Guo-Rong;Wu You-Shi;Zhang Chuan-Jiang;Zhao Fang   

  1. College of Materials Science and Engineering, Shandong University (Southern Campus), Jinan 250061
  • Received:2002-05-14 Revised:2002-06-12 Published:2003-01-15
  • Contact: Wu You-Shi E-mail:Wysh@163.com

摘要: 采用分子动力学模拟技术,以液态金属Ni为例,研究了在不同冷却条件下形成晶体及非晶的过程.模拟采用镶嵌原子法(EAM)作用势,得到了不同温度、不同冷却速度下Ni的径向分布函数以及原子组态变化的重要信息,利用键对分析技术探讨了二十面体准晶对非晶形成的影响.

关键词: 二十面体准晶, 分子动力学模拟, 镶嵌原子法作用势

Abstract: By means of molecular dynamics simulation technique, the solidification process of Ni under different cooling rates has been studied. The variation of potential energy with temperature and the relationship between the energy and the structure of molecular-cluster have also been studied. With pair distribution function and pairs analysis method, the local symmetry of molecular-cluster has been analyzed. From the view of pair’s analysis, the conclusion has been discussed.

Key words: Icosahedral quasicrystal, Molecular dynamics simulations, EAM (embeded atom method) potential