Multi-methodological study of temperature trends in Mossbauer effect in Sn

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Authors

FRIÁK Martin MASNIČÁK Nikolas SCHNEEWEISS Oldřich ROUPCOVÁ Pavla MICHALCOVÁ Alena MSALLAMOVÁ Šárka ŠOB Mojmír

Year of publication 2022
Type Article in Periodical
Magazine / Source Computational Materials Science
MU Faculty or unit

Faculty of Science

Citation
Web https://doi.org/10.1016/j.commatsci.2022.111780
Doi http://dx.doi.org/10.1016/j.commatsci.2022.111780
Keywords Mossbauer effect; Phonons; Tin; Quantum-mechanical
Description We have performed a multi-methodological theoretical study of impact of thermal vibrations on the Mossbauer 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) continuumlevel thermodynamic modeling based on the quasi-harmonic approximation and (iii) theoretical analysis of Mossbauer effect resulting in the prediction of temperature dependence of Mossbauer factor. The computed results were compared with our Mossbauer 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. While both Debye and our approach slightly deviate from the experimental data, our suggested methodology bears promises for future improvement and a better agreement with measurements, i.e. the prospect that the over-simplified Debye model may not offer.
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