A pseudopotential based theory of the driving forces for electromigration in metals

We present a pseudopotential calculation of the driving forces for atomic migration in metals in the presence of electron currents. When electrons are scattered by impurities in a metal, we find that a force is generally exerted on each atom in the vicinity of the scattering center. Because the scattering is predominantly elastic, it is possible to express this force field as the classical electrostatic force arising from the total electronic charge, as has been assumed by Friedel and Bosvieux. The electron charge density is determined from a pseudopotential calculation, and the resulting force is expressed as a sum of effective interactions between the diffusing atom and all crystal defects.The forces on an atom arising from the electron scattering and from the applied electric field together comprise the driving force which causes a net current of atoms. The driving forces are calculated for intestitial and vacancy migration in several metals, and the results are found to compare favorably with most experimental data.