SKM 2023 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 12: Poster I
MM 12.28: Poster
Montag, 27. März 2023, 18:15–20:00, P2/OG1+2
A high-level workflow-based approach towards the exploration of magnetocaloric Heusler alloys by automated high-throughput simulations — •Simon Bekemeier1, Alisa Chirkova1, and Christian Schröder1,2 — 1Bielefeld Institute for Applied Materials Research, FH Bielefeld — 2Faculty of Physics, Bielefeld University
Digitalization poses a huge chance to accelerate knowledge generation and materials discovery. Due to increasing computational capacities ever more materials data and simulations can be processed. Still the underlying processing and simulations often must be run by scienctists manually, slowing down the digital process and hindering the useage of its full potential. One major issue is the translation between tools, to concatenate the tools required to transform given input data via several steps into the wanted output. We present one 'workflow' to calculate entropy change induced by the magnetocaloric effect starting from a description of the material under consideration. It consists of several simulation steps using different methods: from DFT, via spin dynamics simulation, to calculating the entropy change. It allows our group to perform high-throughput simulations but also enables exchange of simulational tools with other scientists, who otherwise need to develop and handle those tools themselves. Especially, experimentalists are enabled to use simulations to further enhance their knowledge generation process by extending their work with theoretical simulations on their own. Furthermore such a workflow opens doors to use AI methods to reveal relations, that were unknown before.