About this Abstract |
Meeting |
TMS Specialty Congress 2024
|
Symposium
|
2nd World Congress on Artificial Intelligence in Materials & Manufacturing (AIM 2024)
|
Presentation Title |
Autonomous Learning of Atomistic Structural Transitions via Physics-inspired Graph Neural Networks |
Author(s) |
Bamidele Aroboto, Shaohua Chen, Tim Hsu, Brandon Wood, Yang Jiao, James Chapman |
On-Site Speaker (Planned) |
James Chapman |
Abstract Scope |
Materials processing often occurs under extreme dynamic conditions leading to a multitude of unique structural environments. These structural environments generally occur at high temperatures and/or high pressures, often under non-equilibrium conditions, which results in drastic changes in the material’s structure over time. Computational techniques such as molecular dynamics simulations can probe the atomic regime under these extreme conditions. However, characterizing the resulting atomistic structures has proved challenging due to the intrinsic levels of disorder present. Here, we introduce SODAS++, a universal and interpretable graph neural network framework that can accurately and intuitively quantify the transition between any two arbitrary phases. The SODAS++ framework also quantifies local atomic environments, providing one with the power to encode global state information at the atomic level. We showcase SODAS++ for both solid-solid and solid-liquid transitions for systems of increasing geometric and chemical complexity such as elemental metals, oxides, and ternary alloys. |
Proceedings Inclusion? |
Definite: Other |