Semi-empirical interionic potentials which were based upon the second-order pseudopotential scheme were proposed for the computer simulation of defect kinetics in this system. By using the reduced effective valence, it was possible to reproduce both bulk and monovacancy properties in Al satisfactorily. The resultant picture of point defects in Al and Li was consistent with both experiment and with ab initio pseudopotential calculations. However, the shortcomings of the pair potential model did not permit good quantitative results to be obtained. When applied to the Li substitutional defect in the Al matrix, the model was able to describe some qualitative features of vacancy-impurity and impurity-impurity interactions, in accordance with ab initio calculations.

Interionic Potential Model for the Al-Li System. A.G.Mikhin, N.De Diego: Philosophical Magazine A, 1999, 79[5], 1233-46