Polymorphism of PrIr2Si2 – In situ XRPD experiments and theoretical calculations |
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Authors: | M. Mihalik, Z. Mat j, M. Divi ,V. Sechovský |
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Affiliation: | aCharles University in Prague, Faculty of Mathematics and Physics, Department of Condensed Matter Physics, Ke Karlovu 5, 121 16 Prague 2, Czech Republic |
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Abstract: | We have confirmed polymorphism of PrIr2Si2 and performed the in situ high-temperature X-ray powder diffraction (XRPD) experiments focused on the dynamics of the crystallographic phase transition from the high-temperature CaBe2Ge2-type phase to the low-temperature ThCr2Si2 phase above 250 °C. A double-exponential time evolution of this phase transformation has been observed at 325 °C. We have also performed density functional calculations to analyze why the low-temperature crystallographic modification becomes the ground state crystal structure. The important role of the c/a ratio in this process can be argued from results of calculations. |
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Keywords: | A. Rare-earth intermetallics B. Phase transformations C. Heat treatment F. Diffraction |
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