Computer model simulation study of nanocrystalline iron

This paper provides a computer modelling technique, associated with the molecular statics relaxation method, for the study of nanostructured crystals. Atomistic simulations have been carried out to study the structural features of nanocrystals, such as the reduced mass density, the boundary component proportion, the excess lattice parameter, the excess atomic volume and the radial distribution function. The energy and elastic properties also have been investigated. The simulated results have shown considerable agreement with the experimental results, which implies that the present modelling method is suitable to be used to study the structures and properties of nanocrystals.