SKM 2023 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 27: Hydrogen in Materials
MM 27.10: Talk
Wednesday, March 29, 2023, 12:45–13:00, SCH A 215
Validation of continuum simulations of materials at the mesoscopic level with X-ray and neutron diffraction with a focus on hydrogen storage materials — •Arnab Majumdar1, Martin Müller2, and Sebastian Busch1 — 1GEMS at MLZ, Helmholtz-Zentrum hereon GmbH, Lichtenbergstr. 1, 85748 Garching, Germany — 2Institute of Materials Physics, Helmholtz-Zentrum hereon GmbH, Max-Planck-Str. 1, 21502 Geesthacht, Germany
With the advent of new technologies, it has been possible to design new materials through theoretical analysis and simulation. However, these simulations have to be validated by experiments. In this work, we develop a method to validate the structural features in continuum simulations directly on the mesoscopic level with X-ray and neutron scattering experiments. The workflow to compare atomistic computer simulations to scattering patterns is well established: the scattering amplitude of individual atoms is summed, whose positions are obtained from the simulation. This approach fails for larger mesoscopic structures due to the unrealistic computation time required to generate the simulations and scattering pattern on a mesoscopic scale with atomic resolution. We developed a methodology that calculates scattering patterns from a continuum simulation like phase-field modeling, where the material description is continuous instead of a collection of atoms. The approach is validated with simple structures and gradually applied to more complex structures. The long term goal is to use this technique for the simulation of hydrogen storage materials and validation of the simulations with scattering data.