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Etude des processus de corrosion du nickel par dynamique moléculaire avec un potentiel réactif ReaxFF

Abstract : Understanding of corrosion processes is important for the study of the durability of materials in aggressive environment. The objective is to provide new lights on the corrosion processes of nickel in aqueous condition with molecular dynamics simulation using a reactive force field "ReaxFF."We are particularly interested by the reaction between water molecules and mono-crystalline surfaces of nickel. No dissociation of water was showed on the surfaces. Moreover, an adsorption of molecules in bilayer was observed, reflecting the mutual polarization between water and nickel, which confirms the charge calculation. The metal surface is positively charged and the first water layer charged negatively, reproducing the electrical double layer. The introduction of an external electric field has conditioned the reaction between water and nickel. The presence of the field permits to observe the different stages of nickel corrosion: adsorption of water molecules, their dissociation into OH- and H3O+, the dissolution of the nickel atoms on the surface and the penetration of O in Ni. These oxidation processes are repeated over time to obtain the oxide film. The thickness of the oxide film depends linearly on the electric field intensity. The oxidation kinetics is improved to the surface (110) compared with other orientations studied. All these results are in good agreement with experimental observations
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Omar Assowe Dabar. Etude des processus de corrosion du nickel par dynamique moléculaire avec un potentiel réactif ReaxFF. Autre. Université de Bourgogne, 2012. Français. ⟨NNT : 2012DIJOS072⟩. ⟨tel-00867048⟩

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