Connecting Diffuse Scattering to Atomic-Site-Resolved Occupancy and Displacement Fields through Fourier Filtering

Abstract

Local structural correlations are encoded in diffuse scattering, but identifying atomic motifs that produce specific diffuse features can be challenging. We introduce MOSAIC, a computational framework for this task when an atomistic configuration is available and a phase-bearing scattering amplitude can be calculated. Our approach relies on applying the Fourier filter to this amplitude over the reciprocal-space regions encompassing the scattering features of interest to obtain maps of atomic displacements and site occupancies responsible for those features. The method is effective in interrogating the nature and spatial distributions of interatomic correlations in large-scale structural models, such as obtained using Reverse Monte Carlo refinements from experimental data, molecular dynamics, or Monte Carlo simulations, or 2D structural projections derived from atomic-resolution electron microscopy images.