This was part of Data Sciences for Mesoscale and Macroscale Materials Models

Upscaling of dislocation dynamics via automated on-the-fly active learning workflows from atomistics

Soumendu Bagchi, Oak Ridge National Laboratory

Tuesday, May 14, 2024



Slides
Abstract:

Dislocation mobility, which dictates the response of dislocations to an applied stress, is a fundamental property of crystalline materials that governs the evolution of plastic deformation. Traditional approaches for deriving mobility laws rely on phenomenological models of the underlying physics, whose free parameters are in turn fitted to a small number of intuition-driven atomic scale simulations under varying conditions of temperature and stress. This tedious and time-consuming approach becomes particularly cumbersome for materials with complex dependencies on stress, temperature, and local environment, such as body-centered cubic crystals (BCC) metals and alloys. In this talk, I will present a novel, uncertainty quantification-driven exascale active learning paradigm for learning on-the-fly materials evolution laws from automated high-throughput large-scale molecular dynamics simulations, using Graph Neural Networks (GNN) with a physics-informed architecture. I will demonstrate that such automated on-the-fly multiscale modeling framework captures the underlying physics more accurately compared to existing phenomenological mobility laws in BCC metals.