In this paper, a molecular dynamics simulations are provided for atomic structure of nanocrystals(1～3nm)by which t he lattice parameter of X_ray diffraction, cohesive energy and modulus of elas ticity were computed...In this paper, a molecular dynamics simulations are provided for atomic structure of nanocrystals(1～3nm)by which t he lattice parameter of X_ray diffraction, cohesive energy and modulus of elas ticity were computed. The results show that the structure of grain and grain bou ndaries in the same in both nanocrystal and coarse grain materials. The decrease of grain size and the increase volume fraction of grain boundaries lead to a se ries of different features, the modulus of elasticity of nanocrystalline materia ls have been found to be much reduced.展开更多
文摘In this paper, a molecular dynamics simulations are provided for atomic structure of nanocrystals(1～3nm)by which t he lattice parameter of X_ray diffraction, cohesive energy and modulus of elas ticity were computed. The results show that the structure of grain and grain bou ndaries in the same in both nanocrystal and coarse grain materials. The decrease of grain size and the increase volume fraction of grain boundaries lead to a se ries of different features, the modulus of elasticity of nanocrystalline materia ls have been found to be much reduced.
