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MM: Fachverband Metall- und Materialphysik

MM 18: Liquid and Amorphous Materials II

MM 18.2: Vortrag

Dienstag, 10. März 2026, 14:15–14:30, SCH/A315

Decoupling Structural and Mechanical Behavior in CuZr Metallic Glasses — •Askar Kvaratskheliya¹, Jürgen Eckert^1,2, and Daniel Şopu^1,3 — ¹Erich Schmid Institute of Materials Science, Leoben, Austria — ²Technical University of Leoben, Leoben, Austria — ³Technical University of Darmstadt, Darmstadt, Germany

Although lacking of long range order symmetry, metallic glasses (MG) possess a high degree of short- and medium-range order that governs their macroscopic properties. Particularly, in case of CuZr MG, network of five fold symmetry clusters defines the degree of local order. These motifs resist shear, stabilize energy minima, and inhibit strain localization. In this study, we systematically decouple the contributions of distinct motif perturbations by simulating irradiation-induced structural states through targeted atomic dilution. Specifically, we construct post-irradiation analogs of Cu₆₄Zr₃₆ MG by systematically removing atoms according to their local motifs. This approach enables decoupling of the influence of local topology from the overall degree of rejuvenation. We investigated how perturbation of specific motifs alters relaxation, stress distribution, and mechanical strength. Recent advances in high-performance computing have enabled a clear shift toward large-scale, high-throughput molecular dynamics workflows. Leveraging this paradigm, we performed an extensive parameter sweep consisting of hundreds of independent molecular dynamics simulations, systematically varying temperature and structural perturbation protocols.

Keywords: Metallic Glass; Molecular Dynamics; Rejuvenation; Relaxation; Mechanical properties