Analysis of local structure of mechanical and thermal rearrangements in glasses with the atomic cluster expansion

Joerg Rottler; Christoph Ortner

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arXiv · 2410.03216

Analysis of local structure of mechanical and thermal rearrangements in glasses with the atomic cluster expansion

Joerg Rottler·Christoph Ortner

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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.

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Joerg Rottler, Christoph Ortner. 2024-10-04. Analysis of local structure of mechanical and thermal rearrangements in glasses with the atomic cluster expansion. https://arxiv.org/abs/2410.03216

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