Computer simulation and X-ray diffraction of nanocrystals

X-ray diffraction of structure in nanocrystalline alpha -Fe and Cu was stud ied by atomistic simulation. Atomic position equilibrium was reached by usi ng molecular dynamics method to simulate nanocrystalline structure with Fin nis potentials to model interatomic interactions. It was found that the bou ndary component exhibits short-range order, and the distortion in crystalli ne component increases with the decrease of grain size.