Computer simulation and X-ray diffraction of nanocrystals

X-ray diffraction of structure in nanocrystalline α-Fe and Cu was studied by atomistic simulation. Atomic position equilibrium was reached by using molecular dynamics method to simulate nanocrystalline structure with Finnis potentials to model interatomic interactions. lt was found that the boundary component exhibits short-range order, and the distortion in crystalline component increases with the decrease of grain size.