Berlin 2024 – scientific programme

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KFM: Fachverband Kristalline Festkörper und deren Mikrostruktur

KFM 32: Crystal Structure Defects / Real Structure / Microstructure II

KFM 32.4: Talk

Friday, March 22, 2024, 10:40–11:00, E 124

FInding models of disorder using Inverse Ising methods — •Arkadiy Simonov — ETH Zürich, Zürich, Switzerland

Many functional materials, such as thermoelectrics or superconductors, exhibit disorder. Consequently, their properties depend crucially not only on their average structure but also on the details of their real structure. Experimentally, the real structure can be probed using single-crystal diffuse scattering; however, the analysis of this data currently relies on modeling methods like Monte Carlo and their subsequent refinement, which is very time-consuming. In this talk, we will present faster methods for constructing trial models consistent with experimental diffuse scattering based on the family of approximate solutions to the Inverse Ising problem, including susceptibility propagation and density consistency techniques. The methods naturally work well for structures with a high amount of disorder. Interestingly, they also perform well for certain cases with strong disorder correlations

Keywords: Diffuse scattering; Structure of disorder; Monte Carlo model; Inverse Ising problem