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

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Publikace nespadá pod Pedagogickou fakultu, ale pod Přírodovědeckou fakultu. Oficiální stránka publikace je na webu muni.cz.
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FRIÁK Martin MASNIČÁK Nikolas SCHNEEWEISS Oldřich ROUPCOVÁ Pavla MICHALCOVÁ Alena MSALLAMOVÁ Šárka ŠOB Mojmír

Rok publikování 2022
Druh Článek v odborném periodiku
Časopis / Zdroj Computational Materials Science
Fakulta / Pracoviště MU

Přírodovědecká fakulta

Citace
www https://doi.org/10.1016/j.commatsci.2022.111780
Doi http://dx.doi.org/10.1016/j.commatsci.2022.111780
Klíčová slova Mossbauer effect; Phonons; Tin; Quantum-mechanical
Popis 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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