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Abstract
This paper provides a molecular dynamics simulation for atomic structure of nanocrystals (1—3nm).Lattice parameter.grain size and lattice distortion were computed by X-ray diffraction simulation.The results show that the basic structure of the grain and grain boundaries are the same in both nanocrystal and coarse grain materials.The decrease of grain size and the increase of volume fraction of grain boundaries lead to different properties of nanocrystals.
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