Analysis of Local Structure of Mechanical and Thermal Rearrangements in Glasses with the Atomic Cluster Expansion
Year: 2024
Type: article
Abstract: We explore the structural signatures of excitations in amorphous materials with the atomic cluster expansion (ACE), a universal and complete linear basis of descriptors of the atomic environment. Body-orderd linear classifiers are constructed that distinguish between active and inactive particles in three different model glass formers, in which structural relaxation occurs either through spontaneous thermal activation or by simple shear. We find that in binary mixtures, maximum prediction accuracy is already achieved with very few two-body correlations, while a polymer glass requires both two- and three-body correlations. Trends are robust across both activation mechanisms.
Authors: Jörg Rottler, Christoph Ortner
Institution: University of British Columbia
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W4404184173