Computer study the oxygen release from Al melts

Modelling Simul. Mater. Sci. Eng. 26 (2018) 025003 (19pp)

Alexander Y Galashev and Oksana R Rakhmanova

Abstract — The behavior of oxygen ions in the Al melts under action of a constant electric field was studied by molecular dynamics. The rate of O2− ions moving up from the cathode to the melt surface increases. The time of the first ion reaching the surface decreases with increase in O2− concentration. The Al and O2− self-diffusion coefficients increase with increasing concentration of ions in the system. The structure of the neighborhood of oxygen ions was studied in detail by statistical geometry. The distributions of truncated Voronoi polyhedra according to the number of faces and of faces according to the number of sides were determined. Simplified polyhedra were obtained after elimination of small-scale thermal fluctuations from the model. The picture of the oxygen ions final location can vary greatly depending on the boundary conditions and their application sequence.

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