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About this Abstract
Meeting 2022 TMS Annual Meeting & Exhibition
Symposium Algorithm Development in Materials Science and Engineering
Presentation Title Calculating Cluster Diffusion Coefficients from Interatomic Potentials
Author(s) Craig Daniels, Thomas Schuler, Pascal Bellon, Robert Averback
On-Site Speaker (Planned) Craig Daniels
Abstract Scope KineCluE is a recently developed open-source software for calculating Onsager transport coefficients of small defect-solute clusters based on self-consistent mean field theory (SCMF). Using this tool requires the input of a few to over thousands of energy levels for the relevant configurations and saddle-points. We developed an interface to automate the calculation of the required energy levels of vacancy-solute clusters using NEB and interatomic potentials in LAMMPS. We combine this with a low-temperature expansion approximation of cluster concentrations to describe multi-cluster transport coefficients for an FCC Cu-Ag system and a BCC Fe-Cu system. Both systems demonstrate the importance of including appropriate clusters to model the full transport behavior. We also compare Fe-Cu cluster diffusivity calculated by KineCluE with results calculated from KMC simulations parameterized with the same interatomic potential. They show good agreement, and we confirm and quantify the prediction that tri-vacancy-solute clusters can contribute significantly to solute diffusion.
Proceedings Inclusion? Planned:
Keywords Modeling and Simulation, Computational Materials Science & Engineering, Nuclear Materials

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