Um potencial de interação para o estudo de materiais e simulações por dinâmica molecular

Abstract

Recebido em 4/12/00; aceito em 28/3/01 AN INTERACTION POTENTIAL FOR MATERIALS AND MOLECULAR DYNAMICS SIMULATIONS. The Vashishta-Rahman effective interaction potential, based on the Pauling's concept of "ionic radii", has been successfully employed to investigate structural and dynamical properties of different classes of material. By celebrating Pauling's birth centenary, we review the building up of the Vashishta-Rahman potential and we present molecular-dynamics simulation results for structure and dynamics of superionic materials, chalcogenide glasses and metallic oxides.