Non-interacting lattice random walks for calculating diffusion controlled growth in solid state for dilute concentrations

Aarne Pohjonen, Touko Puro, S. Assa Aravindh

Research output: Chapter in Book/Report/Conference proceedingConference article in proceedingsScientificpeer-review

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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.
Original languageEnglish
Title of host publicationProceedings of SIMS EUROSIM 2024 Oulu, Finland, 11-12 September, 2024
PublisherLinköping University Electronic Press
Pages198-203
Number of pages6
ISBN (Electronic)978-91-8075-984-7
DOIs
Publication statusPublished - 14 Jan 2025
MoE publication typeA4 Conference publication
Event2nd SIMS EUROSIM Conference on Simulation and Modelling and 65th SIMS Conference on Simulation and Modelling - Oulu, Finland
Duration: 11 Sept 202412 Sept 2024

Publication series

NameLinköping Electronic Conference Proceedings
PublisherLinköping University Electronic Press
Number212
ISSN (Print)1650-3686
ISSN (Electronic)1650-3740

Conference

Conference2nd SIMS EUROSIM Conference on Simulation and Modelling and 65th SIMS Conference on Simulation and Modelling
Country/TerritoryFinland
CityOulu
Period11/09/202412/09/2024

Keywords

  • diffusion
  • random walk
  • scale bridging
  • atom level
  • contimuum level
  • random movement probability
  • neb method
  • saddle points

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