Fig. 4
Displacement of atoms in the body-centered cubic Fe. The displacements are taken from the final configuration of atoms computed by MD as described in the text. The displacements are shown in three projections. The axes for projections are given as triplets with 1-to-1 correspondence, that is XYZ–YZX corresponds to X–Y, Y–Z, and Z–X projections. The displacements are shown by small circles with correspondingly black, red, and purple colors. The atoms are diffusing through the crystalline positions and at each position they randomly choose one of the six orthogonal directions. Eventually a spherical random distribution of diffused atoms is formed, similar to the diffusion in a liquid state
