Regensburg 2025 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 28: Mechanical properties

MM 28.4: Vortrag

Donnerstag, 20. März 2025, 11:00–11:15, H23

Understanding crystal defects mechanisms with atomistic simulations and knowledge engineering — •Abril Azocar Guzman, Guojing Huang, and Stefan Sandfeld — Institute for Advanced Simulations, Materials Data Science and Informatics (IAS-9), Forschungszentrum Jülich GmbH, Aachen, Germany

Crystallographic defects play a key role for determining the physical properties of materials. Computational methods, such as density functional theory and molecular dynamics, have been widely used to investigate these defects and their mechanisms at the atomic scale. However, the application of these methods require increasingly complex workflows. To enable workflow and data reusability, as well as meaningful interpretation, it is crucial to ensure well-described (meta)data at each step of the workflow, from atomic structure to computed material properties. Our aim is to facilitate data-driven approaches in materials science by establishing semantic standards for representing material structures, including defects, simulation workflows, and calculated properties. Using this framework, datasets of crystal defects simulations can be generated in the form of a materials knowledge graph. We showcase the application for the study of hydrogen segregation at grain boundaries in iron and nickel, quantifying the influence of the local atomic environment on the energetics of the system. The resulting knowledge graph incorporates structure-property relationships and serves as a tool to understand defect mechanisms at the atomic scale. Additionally, it provides a robust data foundation for exploring the potential of emerging methods in the field of knowledge engineering.

Keywords: Atomistic simulations; Density functional theory; Grain boundaries; Ontologies; Workflows