Non-interacting lattice random walks for calculating diffusion controlled growth in solid state for dilute concentrations
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A4 Artikkeli konferenssijulkaisussa
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Date
2025-01-14
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en
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6
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Proceedings of SIMS EUROSIM 2024 Oulu, Finland, 11-12 September, 2024, pp. 198-203, Linköping Electronic Conference Proceedings ; 212
Abstract
To connect the molecular length scale phenomena to the macroscopic length scale in diffusion controlled growth in solid state, there is need to consider the movement of individual atoms in the crystal lattice and examine the length scale effect where the average density of the atoms approaches to the continuum macro scale. For this purpose a lattice random walk model has been constructed to represent the diffusion of atoms to form a precipitate. Once the atom is in contact with the precipitate surface, the precipitate grows and the atom is not anymore contributing to the random walk. Through the model, it is possible to evaluate the concentration fluctuations at different length scales in diffusion controlled growth and connect the continuum description of diffusion to the atomic level description. We connect the different length scales in theoretical description from atomistic scale through random atom movements to macroscale. In the current study, two-dimensional lattice random walks and growth are considered. The study contributes to the modelling efforts of understanding diffusion controlled precipitate growth in steels.Description
Keywords
diffusion, random walk, scale bridging, atom level, contimuum level, random movement probability, neb method, saddle points
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Pohjonen, A, Puro, T & Aravindh, S A 2025, Non-interacting lattice random walks for calculating diffusion controlled growth in solid state for dilute concentrations . in Proceedings of SIMS EUROSIM 2024 Oulu, Finland, 11-12 September, 2024 . Linköping Electronic Conference Proceedings, no. 212, Linköping University Electronic Press, pp. 198-203, 2nd SIMS EUROSIM Conference on Simulation and Modelling and 65th SIMS Conference on Simulation and Modelling, Oulu, Finland, 11/09/2024 . https://doi.org/10.3384/ecp212.027