Published online by Cambridge University Press: 04 February 2019
First-principles calculations were performed to determine the Fe on Fe (001) evaporation field and to characterize the surface diffusion of Fe and Cu on Fe (001) and on a step structure under an applied electric field. The evaporation field of Fe on Fe (001) was calculated by the nudged elastic band (NEB) method, using the combination of the effective screening medium and constant electrode potential methods to obtain a condition of constant electric field. The calculated evaporation field of Fe on Fe (001) was 32.4 V/nm, which agrees well with the experimental value. In the surface diffusion of Fe and Cu on Fe (001) and on a step structure, the activation barrier energies were determined by the NEB method with constant applied electric field. It was found that Cu diffuse more easily on the Fe (001) and step structure than Fe under an applied electric field. The activation barrier energy of surface diffusion in the saddle point configuration is small when the distance between Cu and Fe on the surface is larger, and the activation barrier energy becomes smaller when passing through a path far away from the surface due to the effect of the electric field.