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

0561584 - ÚFM 2023 RIV NL eng J - Journal Article
Friák, Martin - Masničák, Nikilas - Schneeweiss, Oldřich - Roupcová, Pavla - Michalcová, A. - Msallamová, Š. - Šob, Mojmír
Multi-methodological study of temperature trends in Mössbauer effect in Sn.
Computational Materials Science. Roč. 215, DEC (2022), č. článku 111780. ISSN 0927-0256. E-ISSN 1879-0801
R&D Projects: GA ČR(CZ) GA22-05801S
Institutional support: RVO:68081723
Keywords : Mössbauer effect * Phonons * Tin * Quantum-mechanical
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 3.3, year: 2022
Method of publishing: Limited access
https://www.sciencedirect.com/science/article/pii/S0927025622004918?via%3Dihub

We have performed a multi-methodological theoretical study of impact of thermal vibrations on the Mössbauer effect in the tetragonal -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. 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.
Permanent Link: https://hdl.handle.net/11104/0334354