Fast generation of calculated ADF-EDX scattering cross-sections under channelling conditions

TL;DR

This paper introduces a rapid, incoherent non-linear method for predicting ADF-EDX scattering cross-sections in mixed atomic columns under channelling conditions, facilitating material analysis at the nanoscale.

Contribution

It extends an atomic lensing model to EDX, enabling fast, accurate predictions of scattering cross-sections for complex heterogeneous materials.

Findings

Predictions agree well with multislice simulations.

The method effectively handles mixed columns in complex nanostructures.

It simplifies quantification of multi-element materials.

Abstract

Advanced materials often consist of multiple elements which are arranged in a complicated structure. Quantitative scanning transmission electron microscopy is useful to determine the composition and thickness of nanostructures at the atomic scale. However, significant difficulties remain to quantify mixed columns by comparing the resulting atomic resolution images and spectroscopy data with multislice simulations where dynamic scattering needs to be taken into account. The combination of the computationally intensive nature of these simulations and the enormous amount of possible mixed column configurations for a given composition indeed severely hamper the quantification process. To overcome these challenges, we here report the development of an incoherent non-linear method for the fast prediction of ADF-EDX scattering cross-sections of mixed columns under channelling conditions. We first explain the origin of the ADF and EDX incoherence from scattering physics suggesting a linear dependence between those two signals in the case of a high-angle ADF detector. Taking EDX as a perfect incoherent reference mode, we quantitatively examine the ADF longitudinal incoherence under different microscope conditions using multislice simulations. Based on incoherent imaging, the atomic lensing model previously developed for ADF is now expanded to EDX, which yields ADF-EDX scattering cross-section predictions in good agreement with multislice simulations for mixed columns in a core-shell nanoparticle and a high entropy alloy. The fast and accurate prediction of ADF-EDX scattering cross-sections opens up new opportunities to explore the wide range of ordering possibilities of heterogeneous materials with multiple elements.