Degree of order of the boundary component and crystallite component in nanocrystalline materials

Abstract

Atomistic simulations, using the technique of constructing an initial atomic configuration of a nanocrystal and the conventional molecular static relaxation method, have been conducted to determine the structural features of nanocrystalline materials. The degree of order of both the boundary component and the crystallite component in a sample material of iron was characterized by the simulated radial distribution function, the excess lattice parameter, and the atomic displacement map during the relaxation.