Diffusion in Dilute Fe_(1-x)Cu_x Alloys: Comparison between a Rigid Lattice Model and Static EAM Simulations

摘要

Using static simulations and a many body EAM potential, we have studied diffusion in dilute Fe_(1-x)Cu_x alloys. In the first part, we show that the configurational energies predicted by the EAM potential for dilute Fe-Cu alloys can be accurately described by a simple pair interaction model on a rigid lattice, provided that 'ghost' interactions are introduced between the atoms and the vacancy. In the second part, we show that the saddle point energy for vacancy migration is very sensitive both to the nature of the jumping atom and to that of the first nearest neighbors of the atom at the saddle point position. Finally, the Cu impurity diffusion is studied using the standard model for solute diffusion in bcc lattices developed by Le Claire.