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| Atomic-scale simulation of nano-grains:structure and diffusion properties | |
| 引用本文： | WEN Yu-hu,CHEN Zheng-zheng,WANG Chong-yu,ZHU Ru-zeng. Atomic-scale simulation of nano-grains:structure and diffusion properties[J]. 原子与分子物理学报, 2003, 20(2): 149-152 |
| 作者姓名： | WEN Yu-hu CHEN Zheng-zheng WANG Chong-yu ZHU Ru-zeng |
| 作者单位： | Department of Physics, Tsinghua University, Beijing 100084, P.R. of China;LNM, Institute of Mechanics, Academia Sinica, Beijing 100080, P. R. of China;Department of Physics, Tsinghua University, Beijing 100084, P.R. of China;Department of Physics, Tsinghua University, Beijing 100084, P.R. of China;LNM, Institute of Mechanics, Academia Sinica, Beijing 100080, P. R. of China |
| 基金项目： | ThisworkwassupportedbytheNationalNaturalScienceFoundationofChina (No.10172088),thePostdoctoralScienceFoundationofChina |
| 摘 要： | Nanograins are characterized by a typical grain size from lto 100 nm.Mclecular dynamics aimubations have been carried out for the nanograin sphere with the diameters from 1.45 to 10.12 nm.We study the influence of grain size on structure and diffusion properties of the nanograins.The results reveal that as the grain size is reduced,the fraction of grain surface increases significantly,and the surface width is approximately constant；the diffusicn coefficlent is increased sharply,and the relation of the diffusion coefficient and the grain size is close to exponential relation below 10nm. |
| 关 键 词： | 纳米粒子 结构 漫射性质 分子动力学模拟 |
| 收稿时间： | 2002-12-03 |
Atomic-scale simulation of nano-grains:structure and diffusion properties |
|
| WEN Yu-hua,CHEN Zheng-zheng,Wang Chong-Yu,ZHU Ru-zeng. Atomic-scale simulation of nano-grains:structure and diffusion properties[J]. Journal of Atomic and Molecular Physics, 2003, 20(2): 149-152 | |
| Authors: | WEN Yu-hua CHEN Zheng-zheng Wang Chong-Yu ZHU Ru-zeng |
| Affiliation: | 1. Department of Physics, Tsinghua University, Beijing 100084, P.R. of China;LNM, Institute of Mechanics, Academia Sinica, Beijing 100080, P. R. of China 2. Department of Physics, Tsinghua University, Beijing 100084, P.R. of China 3. LNM, Institute of Mechanics, Academia Sinica, Beijing 100080, P. R. of China |
| Abstract: | Nanograins are characterized by a typical grain size from 1 to 100 nm. Molecular dynamics simulations have been carried out for the nanograin sphere with the diameters from 1.45 to 10.12 nm. We study the influence of grain size on structure and diffusion properties of the nanograins. The results reveal that as the grain size is reduced, the fraction of grain surface increases significantly, and the surface width is approximately constant; the mean atomic energy of the surface increases distinctly, but that of the grain interior varies insignificantly; the diffusion coefficient is increased sharply, and the relation of the diffusion coefficient and the grain size is close to exponential relation below 10 nm. |
| Keywords: | Nano-grain Structure Diffustion property Molecular dynamics simulation |
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