Interatomic potentials for some binary oxides

Abstract

Abstract: Using atomistic computer simulation methods we have derived a new set of interatomic potential parameters for some binary oxides, comprising divalent transition elements (rock-salt structured) and tetravalent metals. Computational techniques based on the minimization of the crystal energy with respect to atomic coordinates have been employed. Crystal properties were calculated and compared with the experimental data to check the reliability of our potential models. Intrinsic (Schottky and Frenkel) defect energies were also calculated and compared with previous studies. There is a good agreement between these calculations, which shows that the new potential parameters are reliable and can be used with confidence for future investigations.

Key words:

M.Nadeem, M.J.Akhtar, R.Shaheen, M.N.Haque, A.Y.Khan. Interatomic potentials for some binary oxides[J]. J Mater Sci Technol, 2001, 17(06): 638-642.

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