SKM 2023 – wissenschaftliches Programm

Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe

MM: Fachverband Metall- und Materialphysik

MM 19: Development of Computational Methods: Simulation Methods – Theory

MM 19.1: Vortrag

Dienstag, 28. März 2023, 14:15–14:30, SCH A 251

Multi-methodological study of temperature trends in Mössbauer effect in beta-Sn — •Martin Friák¹, Nikolas Masničák¹, Oldřich Schneeweiss¹, Pavla Roupcová¹, Alena Michalcová², Šárka Msallamová², and Mojmír Šob^3,1 — ¹Institute of Physics of Materials, Czech Academy of Science, Brno, CZ — ²Department of Metals and Corrosion Engineering, University of Chemistry and Technology in Prague, Prague, CZ — ³Department of Chemistry, Faculty of Science, Masaryk University, Brno, CZ

We have performed a multi-methodological theoretical study of impact of thermal vibrations on the Mössbauer effect in the tetragonal beta-phase of tin. We have seamlessly combined (i) atomic-scale numerical data in the form of mean square displacements of Sn atoms determined by quantum-mechanical calculations, (ii) continuum-level thermodynamic modeling based on the quasi-harmonic approximation and (iii) theoretical analysis of Mössbauer effect resulting in the prediction of temperature dependence of Mössbauer factor. The computed results were compared with our Mössbauer and X-ray experimental data. We show that classical theoretical approaches based on simplistic Debye model of thermal vibrations of solids can be nowadays replaced by exact ab initio calculations of individual thermal vibrations. For details see M. Friák at al., Computational Materials Science 215 (2022) 111780, doi:10.1016/j.commatsci.2022.111780.