Mar 20 – 23, 2023
Campus Garching
Europe/Berlin timezone

Computation of the X-ray and neutron diffraction patterns of mesoscopic continuum simulations

Mar 21, 2023, 4:00 PM
Yards 4 - 6 (Fakultät für Maschinenwesen)

Yards 4 - 6

Fakultät für Maschinenwesen

Board: TU-142
Poster Neutron Instrumentation, Optics, Sample Environment, Detectors, and Software Poster session TUESDAY


Arnab Majumdar (Helmholtz Zentrum hereon)


Neutron and X-ray scattering are well-established techniques to understand the material structure and different phenomena within the systems. However, the structure can not be uniquely determined from the scattering experiments due to the phase problem, i.e. two different structures can yield the same scattering curve. Also, it is important to explain the reasons behind the phenomena observed in the experiments. Simulations can bridge this gap as they are governed by physical laws and therefore reach a unique final state given some initial state and subjected to certain conditions. By mimicking the conditions of experiments, we can reproduce the experimental results. Although simulations are bound by their own approximations and assumptions in order to simplify computational effort, they can still reproduce the actual situation with reasonable accuracy.
In this work, we develop a workflow to calculate the scattering pattern from continuum simulations,e.g. phase field simulations. This extends the already established workflow of calculating scattering patterns from atomistic simulations and accommodates the analysis of much larger, mesoscopic systems. This work applies the proposed method to simple structures, such as a sphere in a parallelepiped in order to validate the results against analytical expressions and applies it to continuum simulations. Our final goal is to describe hydrogen storage materials at a mesoscopic scale and validate them using scattering experiments.

Primary author

Arnab Majumdar (Helmholtz Zentrum hereon)


Prof. Martin Müller (Helmholtz-Zentrum hereon GmbH) Dr Sebastian Busch (GEMS at MLZ, Helmholtz-Zentrum Hereon, Germany)

Presentation materials