Publication details
Combined theoretical and experimental study of Fe-Sn intermetallic phases
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| Year of publication | 2024 |
| Type | Conference abstract |
| MU Faculty or unit | |
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| Description | There are conflicting literature reports related to Fe-Sn intermetallic phases, when, for example, the FeSn2 phase is theoretically predicted to be dynamically unstable due to imaginary phonon modes (see, e.g, C.-J. Yu et al., New J. Chem. 44 (2020) 21218, DOI:10.1039/d0nj04537c). We have, therefore, performed a combined theoretical and experimental study of both FeSn2 and FeSn intermetallics. The theoretical part consists of quantum-mechanical calculations of ground-state properties, including structural and magnetic properties. Computing phonon modes tested the dynamic stability, and the thermodynamic properties were subsequently assessed using quasi-harmonic approximation (QHA). The FeSn2 phase is computed stable, i.e., free of imaginary phonon modes. Importantly, vibrational degrees of freedom significantly affected the finite-temperature stability of FeSn2. We have also characterized Fe-Sn phases using our experimental samples, including X-ray analysis of structural aspects and Moessbauer measurements of magnetic properties. Both the lattice parameters and temperature-dependent Moessbauer factor (see also our previous paper M. Friák et al., Comp. Mater. Sci. 215 (2022) 111780, DOI:10.1016/j.commatsci.2022.111780) turned out to be in excellent agreement with our theoretical results. |