Atomic—scale simulation of nano—grains：structure and diffusion properties
摘要
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.
引用本文（GB/T 7714）
WENYu-hua, CHENZheng-zheng, WANGChong-yu, 等. Atomic—scale simulation of nano—grains：structure and diffusion properties[J]. 原子与分子物理学报, 2003.
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