Fe、Al纳米粒子熔化过程结构转变的分子动力学研究  

The Molecular Dynamics Study of Fe and Al Nanoparticles Structure Transformation During Melting

作　　者：张宇文 杨剑瑜[2] 赵鹤平[1] ZHANG Yu-wen;YANG Jian-yu;ZHAO He-ping(College of Physics, Mechanical and Electrical Engineering, Jishou University, Jishou 416000, China;School of Computational Science and Electronics, Hunan Institute of Engineering, Xiangtan 411104, China)

机构地区：[1]吉首大学物理与机电工程学院,吉首416000 [2]湖南工程学院计算科学与电子学院,湘潭411101

出　　处：《湖南工程学院学报（自然科学版）》2020年第1期47-52,共6页Journal of Hunan Institute of Engineering(Natural Science Edition)

基　　金：国家重点研发计划项目(2018YFB0704001).

摘　　要：采用分子动力学方法结合嵌入原子势函数,应用势能、共近邻技术分析方法,研究了原子数为147、309和561的正二十面体(ICO),正十面体(Dh)和立方八面体(CO)的Fe、Al纳米粒子的熔化行为.结果表明,原子数为147、309、561的ICO结构的Fe、Al纳米粒子在熔化前保持原有结构;Dh与CO结构的Al纳米粒子在熔化前向ICO结构转变,ICO结构比Dh结构和CO结构更稳定.Fe and Al nanoparticles with Icosahedron(ICO),Decahedron(DEC)and Cuboctahedron(CUB)configurations are studied by the molecular dynamics along with Embedded-Atom Method(EAM)during melting.Some technology analysis method,such as potential energy and common neighbor analysis are used to study the nanoparticle structural transformation.The simulation results show that Fe and Al nanoparticles of the ICO structure with atomic number of 147,309,and 561,retain their original structure before melting,while the Al nanoparticles with Dh and CO structure transform to the ICO structure before melting.The study also finds that the nanoparticles of the ICO structure are more stable than the Dh structure and the CO structure because the surface area of the nanoparticles of the ICO structure is relatively large.

关 键 词：分子动力学(MD) 嵌入原子势 纳米粒子 熔化 结构转变 

分 类 号：O469[理学—凝聚态物理]