合金纳米粒子生长形态的分子动力学模拟.pdfVIP

第27 卷第1 期 湖南文理学院学报(自然科学版) Vol. 27 No . 1 2015 年3 月 Journal of Hunan University of Arts and Science(Science and Technology) Mar. 2015 doi: 10.3969/j.issn.1672–6146.2015.01.005 合金纳米粒子生长形态的分子动力学模拟 余艺, 程庆军, 郭诗奇, 杨剑瑜 (湖南工程学院 理学院, 湖南 湘潭, 411104) 摘要: 选用Cu–Ag 纳米粒子作为研究对象, 采用分子动力学方法和嵌入原子模型模拟了将Cu 原子注入到由 Ag 原子构成的纳米粒子的过程, 研究了注入能量(10, 30, 50 eV)与纳米粒子结构的关系。采用共近邻分析技术 对合金纳米的结构演变进行了研究。模拟结果表明: 当入射原子动能为50 eV 时, 合金纳米粒子从截角八面体 转变为二十面体结构。这种转变是因为入射原子与基底原子碰撞, 促使系统温度升高。 关键词: Cu–Ag 合金纳米粒子; 分子动力学; 近邻分析技术; 截角八面体; 二十面体 中图分类号: O 781 文章编号: 1672–6146(2015)0 1–00 17–04 The growth configuration of nanoalloy: a molecular dynamics simulation Yu Yi, Cheng Qingjun, Guo Shiqi, Yang Jianyu (Science College, Hunan Institute of Engineering, Xiangtan 411104, China) Abstract: The impact depositions of Cu atoms onto the Ag truncated octahedron are simulated by molecular dynamics along with the embedded atom method. The dependence of incident energies (10, 30 and 50 eV) and the nanoalloy configuration is found. The common neighbor analysis is used to identify the structural evolutions. A structural transformation from truncated octahedral to icosahedral arrangement is observed at incident energy of 50 eV. The structural transformation can be induced by the increase of system temperature, because the incident energy of the deposited atom is delivered to the substrate atoms as a result of collisions. Key words: Cu-Ag nanoalloy; molecular dynamics; common neighbor analysis; truncated octahedron; icosahedron [1–2] 纳米合金是由2 种以上纳米粒子构成的金属 ,