About this Abstract |
Meeting |
2026 TMS Annual Meeting & Exhibition
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Symposium
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Thermodynamics and Kinetics of Alloys IV
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Presentation Title |
New insights into an old problem: bcc screw dislocation glide at the atomic scale |
Author(s) |
Thomas D. Swinburne, David Rodney, Arnaud Allera |
On-Site Speaker (Planned) |
Thomas D. Swinburne |
Abstract Scope |
I will present recent work that harnesses modern atomic tools to study the classical problem of bcc plasticity in pure metals and dilute alloys. Empirical interatomic potentials are shown to have an anomalous temperature-dependent shear softening that gives qualitatively incorrect mobility laws while a carefully developed machine learning potential with free energy calculations gives quantitative agreement with experiment[1]. However, ML potentials still struggle to capture subtle solute-induced core reconstructions; QM/ML[2,3] offers an efficient solution, fine-tuning ML potentials on-the-fly to embed small DFT regions in arbitrarily complex geometries. Studies of kink-mediated depinning from C and He in W reveals a complex mechanism landscape which influence strengthening models.
[1] A Allera et al, to appear in Nature Communications, 2025
[2] P Grigorev et al, Acta. Mat. 2023 & in prep
[3] Maliyov et al NPJ Computational materials 2025 |
Proceedings Inclusion? |
Planned: |