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3D simulation of thermal diffuse scattering of X-rays in single crystals

Grant number: 25/01027-7
Support Opportunities:Scholarships in Brazil - Scientific Initiation
Start date: April 01, 2025
End date: March 31, 2026
Field of knowledge:Physical Sciences and Mathematics - Physics - Condensed Matter Physics
Principal Investigator:Sérgio Luiz Morelhão
Grantee:Paulo Henrique Vicente da Silva
Host Institution: Instituto de Física (IF). Universidade de São Paulo (USP). São Paulo , SP, Brazil

Abstract

This Scientific Initiation (SI) project aims to contribute to research on the structural dynamics of functional materials using advanced diffuse X-ray scattering techniques. Understanding structural changes in response to external stimuli is crucial for developing innovative materials in areas such as energy storage, catalysis, electronics, and quantum materials. The research utilizes high-energy synchrotron radiation and state-of-the-art instrumentation to perform 3D mapping of reciprocal space, enabling the analysis of complex materials, including thin films and single crystals. Highlights include thermoelectric materials (such as skutterudites), catalytic materials (such as ceria nanoparticles), and epitaxial thin films (such as MnBi2Te4), with the aim of elucidating phonon scattering mechanisms, defect formation, and spin dynamics. The results of this SI project will contribute to the modeling of structural dynamics through computational simulation of thermal diffuse scattering.

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