Molecular Dynamics Simulations on the Consolidation Process and Relaxed Structure of Nanocrystalline Alpha-Iron

The consolidation process of nanocrystalline α-Fe from single crystal grains is simulated and its relaxed atomic structure is obtained using molecular dynamics method. A uniaxial tensile “computer experiment ”on this model nanocrystalline material proves that this “material ”is mechanically stable and may be useful for the further studies on its mechanical and physical properties. As prepared nanocrystalline α-Fe consists of a crystalline component and a grain boundary component. This result agrees with experimental facts qualitatively. The calculated radial distribution function shows that the structure of the grain boundary component of nanocrystalline α-Fe appears to have an atomic distribution of short-range order.