Multi-methodological study of temperature trends in Mossbauer effect in Sn
| Authors | |
|---|---|
| Year of publication | 2022 |
| Type | Article in Periodical |
| Magazine / Source | Computational Materials Science |
| MU Faculty or unit | |
| 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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