Melting Behaviour of Shell-symmetric Aluminum Nanoparticles: Molecular Dynamics Simulation |
| |
| Authors: | Kun-jie Li Shi-ping Huang Wei-xia Tu Ji-qin Zhu and Hui Liu |
| |
| Institution: | Division of Molecule and Materials Simulation, Key Lab for Nanomaterials, Ministry of Education,Beijing University of Chemical Technology, Beijing 100029, China;Division of Molecule and Materials Simulation, Key Lab for Nanomaterials, Ministry of Education,Beijing University of Chemical Technology, Beijing 100029, China;Division of Molecule and Materials Simulation, Key Lab for Nanomaterials, Ministry of Education,Beijing University of Chemical Technology, Beijing 100029, China;State Key Laboratory of Chemical Resource Engineering, Beijing University of Chemical Technology,Beijing 100029, China;State Key Laboratory of Chemical Resource Engineering, Beijing University of Chemical Technology,Beijing 100029, China |
| |
| Abstract: | Molecular dynamics simulations with embedded atom method potential were carried out for Al nanoparticles of 561 atoms in three structures: icosahedron, decahedron, and truncated octahedron. The total potential energy and specfic heat capacity were calculated to estimate the melting temperatures. The melting point is 540±10 K for the icosahedral structure,500±10 K for the decahedral structure, and 520±10 K for the truncated octahedral structure.With the results of mean square displacement, the bond order parameters and radius of gyration are consistent with the variation of total potential energy and specific heat capacity. The relaxation time and stretching parameters in the Kohlraush-William-Watts relaxation law were obtained by fitting the mean square displacement. The results show that the relationship between the relaxation time and the temperatures is in agreement with standard Arrhenius relation in the high temperature range. |
| |
| Keywords: | Al nanoparticle Shell-symmetric structure Molecular dynamics simulation |
|
| 点击此处可从《化学物理学报》浏览原始摘要信息 |
| 点击此处可从《化学物理学报》下载免费的PDF全文 |
|
