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Parallel Molecular Dynamics Simulations Of Dynamics Of Oxidation And Reactive Wetting In Metal/Ceramic Systems, Gurcan Aral

LSU Doctoral Dissertations

Oxidation of a flat aluminum (111) surface and the reactive wetting of the aluminum (Al) droplet on a flat alumina (α-Al₂O₃) surface are investigated by using parallel molecular-dynamics simulations with dynamic charge transfer among atoms on a microscopic length scale. The interatomic potential, based on the formalism of Streitz and Mintmire, allows atoms to vary their charges dynamically between anions and cations, when atoms move and their local environment is altered. We investigate the oxidation thickness as a function of time and the oxygen density which is 10-40 times that of the normal state (1 atm …