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MM: Fachverband Metall- und Materialphysik
MM 8: Materials for the Storage and Conversion of Energy II
MM 8.10: Vortrag
Montag, 9. März 2026, 18:15–18:30, SCH/A216
Quantum-mechanical study of miscibility of Sn in LaNi5 — •Martin Friák1, Petr Čípek2,1, Anna Huňařová2,1, Kateřina Dočkalová2,1, Jana Pavlů2,1, and Ondřej Zobač1 — 1Institute of Physics of Materials, v. v. i., Czech Academy of Sciences, Žižkova 22, Brno, 61600, Czech Republic — 2Institute of Chemistry, Masaryk University in Brno, Kotlářská 2, Brno, 61137, Czech Republic
The LaNi5 compound is a prototypical hydrogen-storage material intended for future energy applications. Some of its properties have not been sufficiently studied so far, and some critically important data are missing. In particular, there are conflicting literature reports related to the substitution of Ni atoms with Sn atoms in LaNi5. We have employed quantum-mechanical calculations implementing the density functional theory (DFT) within the generalised gradient approximation (GGA) to determine the ground-state structural, electronic, thermodynamic, and vibrational properties of several substituted La(Ni,Sn)5 phases. Our computational cell containing 48 atoms allowed for simulating different Sn/Ni ratios as well as different configurations of substituting Sn atoms. Our results indicate that the free energy of formation is concave and there is a miscibility gap and a decomposition into two phases, one with a low and one with a high Sn concentration. Our theoretical study was complemented by experiments which found a similar miscibility gap, too.
Keywords: quantum-mechanical; LaNi5; substitutions; phonons; stability