Regensburg 2025 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 9: Poster
MM 9.70: Poster
Monday, March 17, 2025, 18:30–20:30, P1
Stability of AgI Polymorphs and the AgI(0001) Surface Reconstruction — •Angela Rittsteuer1, Andrea Conti2, Michael Schmid2, and Georg Kresse1 — 1University of Vienna, Faculty of Physics, 1090 Vienna, Austria — 2TU Wien, Institute of Applied Physics, 1040 Vienna, Austria
Silver iodide (AgI) is a compound widely used in cloud seeding due to its ability to act as an effective nucleating agent for cloud condensation. Under ambient conditions, AgI crystallizes in hexagonal or cubic close-packed structures, the most prominent polymorphs being the wurtzite and the zincblende structure. A comprehensive understanding of its groundstate structures and phase behavior is essential not only to optimize its role in cloud condensation but also to explore broader applications in solid-state chemistry and catalysis.
To investigate the stability of AgI polymorphs, we perform extensive benchmarking studies across various levels of theory. These include Density Functional Theory with different approximations for the exchange-correlation energy, hybrid Hartree-Fock Density Functionals, and the Random Phase Approximation, offering a hierarchy of accuracy. Building on recent atomic force microscopy studies of the wurtzite AgI(0001) surface, we further provide theoretical insights by developing a machine-learned force field and applying simulated annealing and parallel tempering to study the surface reconstruction.
Keywords: Silver Iodide; Surface Reconstruction; Active Learning; Molecular Dynamics; Polymorphs