Universal and interpretable classification of atomistic structural transitions via unsupervised graph learning

Bamidele Aroboto, Shaohua Chen, Tim Hsu, Brandon C. Wood, Yang Jiao, James Chapman

Research output: Contribution to journalArticlepeer-review

3 Scopus citations

Abstract

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 diverse atomistic structures as a material undergoes extreme changes in its structure has proved challenging due to the inherently non-linear relationship between structures as large-scale changes occur. Here, we introduce SODAS++, a universal graph neural network framework, that can accurately and intuitively quantify the atomistic structural evolution corresponding to the transition between any two arbitrary phases. We showcase SODAS++ for both solid-solid and solid-liquid transitions for systems of increasing geometric and chemical complexity, such as colloidal systems, elemental Al, rutile and amorphous TiO2, and the non-stoichiometric ternary alloy Ag26Au5Cu19. We show that SODAS++ can accurately quantify all transitions in a physically interpretable manner, showcasing the power of unsupervised graph neural network encodings for capturing the complex and non-linear pathway, a material's structure takes as it evolves.

Original languageEnglish (US)
Article number094103
JournalApplied Physics Letters
Volume123
Issue number9
DOIs
StatePublished - Aug 28 2023

ASJC Scopus subject areas

  • Physics and Astronomy (miscellaneous)

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