Simulation at molecular and mesoscopic level and its validation through X-ray and neutron scattering
Date:
Topic: Benchmarking atomistic and continuum simulations against neutron and X-ray scattering data.
Authors
Arnab Majumdar, Martin Müller, and Sebastian Busch
Abstract
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.