Work

X-ray Thermal diffuse scattering from real-space displacement correlations

Year: 2026

Type: preprint

Abstract: We introduce a method for calculating X-ray thermal diffuse scattering based on the three-dimensional difference pair distribution function (3D-dPDF). Within the harmonic approximation the method is exact, as it includes all orders of multi-phonon scattering. A single Fourier transform delivers the diffuse intensity over large volumes of reciprocal space. We tested the method against experimental diffuse scattering measured on a silicon single crystal. With nothing refined beyond a scale and a background, the calculation reproduces the measured intensity to an R2 residual below 5%. Because the method uses the same pair-correlation language as the established Yell program, thermal and static correlated disorder enter the analysis on equal footing.

Source: arXiv (Cornell University)

DOI: 10.48550/arxiv.2608.05051

Authors: Fahl, Benjamin, Bulled, Jonathan, Korshunov, Artem, Chernyshov, Dmitry, Kholina, Yevheniia, Simonov, Arkadiy

Institutions: ETH Zurich, European Synchrotron Radiation Facility, Swiss Paraplegic Research, University of Oxford, Aarhus University

Topic: X-ray Diffraction in Crystallography

Subfield: Materials Chemistry

Field: Materials Science

Domain: Physical Sciences

Open Access status: green

Funders: National Science Foundation, Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung

Award: Local structure of lattice instabilities

OpenAlex ID: W7196935100

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