Interatomic potentials for some binary oxides

Using atomistic computer simulation methods we have derived a new set of in teratomic potential parameters for some binary oxides, comprising divalent transition elements (rock-salt structured) and tetravalent metals. Computat ional techniques based on the minimization of the crystal energy with respe ct to atomic coordinates have been employed. Crystal properties were calcul ated and compared with the experimental data to check the reliability of ou r potential models. Intrinsic (Schottky and Frenkel) defect energies were a lso calculated and compared with previous studies. There is a good agreemen t between these calculations, which shows that the new potential parameters are reliable and can be used with confidence for future investigations.