Empirical potentials and their use in the calculation of energies of point defects in metals

Abstract

Interatomic potentials and calculations for point defect energies and configurations in metals are reviewed. Initially semiempirical central two body potentials (Lennard- Jones, Morse, Born-Mayer) were used, but were not found to be very satisfactory. Empirical potentials based primarily on elastic constant data have been more successful for the calculation of vacancy energies but their agreement with interstitial properties is still uncertain. The use of non central empirical potentials and pseudopotentials is still under investigation.