非晶态Cu80Si20中二十面体短程有序结构的第一性原理分子动力学研究.docVIP

  非晶态 Cu80Si20 中二十面体短程有序结构 的第一性原理分子动力学研究# 吴松1，M. J. Kramer2，方小伟2,3，王松有1，C. Z. Wang2，K. M. Ho2，丁泽军 5 3 ，陈良尧1** （1. 复旦大学，光科学与工程系，微纳光子学结构教育部重点实验室，上海 200433； 2. Ames Laboratory, U. S. Department of Energy and Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011, USA； 3. 中国科学技术大学物理系，合肥微尺度物质科学国家实验室，合肥 230026） 10 15 20 25 30 摘要：本文采用基于密度泛函理论的第一性原理分子动力学模拟方法，研究了液态与非晶态 Cu80Si20 的短程有序性。通过在 1140 和 300 K 温度下的模拟，得到液态到非晶态的局域结 构变化。计算得到的液态下 Cu80Si20 的液体结构因子与实验结果一致。结合键角分布函数、 Honeycutt-Andersen 指数、Voronoi 切割法和原子团簇校正法，揭示体系中存在的二十面体 短程有序性。化学短程有序分析的结果表明铜硅之间存在较强的相互作用。 关键词：金属玻璃；第一性原理；分子动力学 中图分类号：O469 Icosahedral short range order in amorphous Cu80Si20 by ab initio molecular dynamics simulation study WU Song1, M. J. Kramer2, FANG Xiaowei2,3, WANG Songyou1, C. Z. Wang2, K. M. Ho2, DING Zejun3, CHEN Liangyao1 (1. Key Lab for Micro and Nanophotonic Structures (Ministry of Education), Department of Optical Science and Engineering, Fudan University, ShangHai 200433; 2. Ames Laboratory, U. S. Department of Energy and Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011, USA; 3. Hefei National Laboratory for Physical Sciences at Microscale and Department of Physics, University of Science and Technology of China, HeFei 230026) Abstract: Short range order in liquid and amorphous structures of Cu80Si20 is studied by density functional theory based ab initio molecular dynamics simulations. We performed the simulations at 1140 and 300 K respectively to investigate the local structure change from liquid to amorphous. The result of structure factor in comparison with experimental data indicates that our simulation of amorphous Cu80Si20 is reliable. By using the bond-angle distribution function, Honeycutt-Andersen index, Voronoi tessellation method, and the atomistic cluster alignment 35 40 method, the icosahedral short range order in the system is revealed. Strong Cu-Si interaction was also observed. Key words: Metallic glasses; ab initio; Mole