Bayesian Estimation of Phonon Dispersion Relation from Thermal Diffuse Scattering
Published in Journal of the Physical Society of Japan, 2025
We present a Bayesian framework for estimating the phonon dispersion relation from X-ray thermal diffuse scattering (TDS) patterns, with full uncertainty quantification.
By analyzing TDS patterns with random incident orientations, the method achieves more accurate reconstruction of phonon dispersions compared to conventional high-symmetry-plane measurements.
The approach leverages the Exchange Monte Carlo (EMC) algorithm for efficient sampling from complex probabilistic landscapes, providing a robust estimation strategy for lattice dynamics.
Keywords: Phonon Dispersion, Thermal Diffuse Scattering, Bayesian Inference, Exchange Monte Carlo, Uncertainty Quantification
Recommended citation: K. Yui, H. Ueda, S. Katakami, J. Christiansen-Salameh, Z. Tian, J. Shiomi, and M. Okada, “Bayesian Estimation of Phonon Dispersion Relation from Thermal Diffuse Scattering,” *Journal of the Physical Society of Japan*, vol. 94, no. 8, p. 083601, 2025. doi:10.7566/JPSJ.94.083601
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