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Meeting 2022 TMS Annual Meeting & Exhibition
Symposium Computational Thermodynamics and Kinetics
Presentation Title Slow Interface Dynamics from Atomistic Simulations
Author(s) Chad W. Sinclair, Siavash Soltani, Joerg Rottler
On-Site Speaker (Planned) Chad W. Sinclair
Abstract Scope Understanding the processes that control the migration of phase interfaces and grain boundaries is complex owing to the fact that these processes are controlled by atomistic features at the boundary but occur on experimental timescales far from those achievable by conventional atomistic simulations. Attempts to obtain kinetics, particularly at low temperature or in the presence of diffusing solute, are particular challenging in this regard. Here we present a method for the temporal coarse graining of short atomistic simulations to access slow processes governing interface migration on long (much longer than achievable by MD simulation) timescales. We illustrate the method both for grain boundaries (at temperatures below the roughening temperature) and phase interfaces with solute present and show how this technique can bridge atomistic simulations and continuum models for interface mobility and energy.
Proceedings Inclusion? Planned:
Keywords Computational Materials Science & Engineering, Machine Learning, Phase Transformations

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CALPHAD Modeling of Double Ordering
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First-principles Investigations of Corrosion Mechanisms of Lightweight Metals
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