| FRIÁK, Martin, Nikolas MASNIČÁK, Oldřich SCHNEEWEISS, Pavla ROUPCOVÁ, Alena MICHALCOVÁ, Šárka MSALLAMOVÁ and Mojmír ŠOB. Multi-methodological study of temperature trends in Mossbauer effect in Sn. Computational Materials Science. Elsevier, 2022, vol. 215, December, p. 1-8. ISSN 0927-0256. Available from: https://dx.doi.org/10.1016/j.commatsci.2022.111780. |
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@article{2247312,
author = {Friák, Martin and Masničák, Nikolas and Schneeweiss, Oldřich and Roupcová, Pavla and Michalcová, Alena and Msallamová, Šárka and Šob, Mojmír},
article_number = {December},
doi = {http://dx.doi.org/10.1016/j.commatsci.2022.111780},
keywords = {Mossbauer effect; Phonons; Tin; Quantum-mechanical},
language = {eng},
issn = {0927-0256},
journal = {Computational Materials Science},
title = {Multi-methodological study of temperature trends in Mossbauer effect in Sn},
url = {https://doi.org/10.1016/j.commatsci.2022.111780},
volume = {215},
year = {2022}
}
TY - JOUR
ID - 2247312
AU - Friák, Martin - Masničák, Nikolas - Schneeweiss, Oldřich - Roupcová, Pavla - Michalcová, Alena - Msallamová, Šárka - Šob, Mojmír
PY - 2022
TI - Multi-methodological study of temperature trends in Mossbauer effect in Sn
JF - Computational Materials Science
VL - 215
IS - December
SP - 1-8
EP - 1-8
PB - Elsevier
SN - 09270256
KW - Mossbauer effect
KW - Phonons
KW - Tin
KW - Quantum-mechanical
UR - https://doi.org/10.1016/j.commatsci.2022.111780
N2 - 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.
ER -
FRIÁK, Martin, Nikolas MASNIČÁK, Oldřich SCHNEEWEISS, Pavla ROUPCOVÁ, Alena MICHALCOVÁ, Šárka MSALLAMOVÁ and Mojmír ŠOB. Multi-methodological study of temperature trends in Mossbauer effect in Sn. \textit{Computational Materials Science}. Elsevier, 2022, vol.~215, December, p.~1-8. ISSN~0927-0256. Available from: https://dx.doi.org/10.1016/j.commatsci.2022.111780.
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