非晶态CuSi中二十面体短程有序结构的第一性原理分子动力学研究.doc

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 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 Xiaowei23 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 Molecular dynamics 0 引言 金属玻璃Metallic glassesMGs[12]具有优异的物理性质和机械性能是当今材料研 究领域的热点之一然而自从金-硅玻璃合金于 50 多年前发现以来[3]金属玻璃的微观结 基金项目高等学校博士学科点专项科研基金资助课题 No201XXXXXX