Computing virtual dark-field X-ray microscopy images of complex discrete dislocation structures from large-scale molecular dynamics simulations

TL;DR

This paper introduces a scalable computational model to generate virtual dark-field X-ray microscopy images from complex dislocation structures in large-scale molecular dynamics simulations, aiding interpretation of experimental data.

Contribution

It develops a novel DD-DFXM model combining strain calculation and geometrical optics for complex dislocation structures from atomistic simulations.

Findings

Simulated DFXM images show clear dislocation features.

Model captures contrast between slip systems.

Tool aids experimental design and interpretation.

Abstract

Dark-field X-ray Microscopy (DFXM) is a novel diffraction-based imaging technique that non-destructively maps the local deformation from crystalline defects in bulk materials. While studies have demonstrated that DFXM can spatially map 3D defect geometries, it is still challenging to interpret DFXM images of the high dislocation density systems relevant to macroscopic crystal plasticity. This work develops a scalable forward model to calculate virtual DFXM images for complex discrete dislocation (DD) structures obtained from atomistic simulations. Our new DD-DFXM model integrates a non-singular formulation for calculating the local strain from the DD structures and an efficient geometrical optics algorithm for computing the DFXM image from the strain. We apply the model to complex DD structures obtained from a large-scale molecular dynamics (MD) simulation of compressive loading on a single-crystal silicon. Simulated DFXM images exhibit prominent feature contrast for dislocations between the multiple slip systems, demonstrating the DFXM's potential to resolve features from dislocation multiplication. The integrated DD-DFXM model provides a toolbox for DFXM experimental design and image interpretation in the context of bulk crystal plasticity for the breadth of measurements across shock plasticity and the broader materials science community.