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Kibble–Zurek scaling of nonequilibrium phase transition in barium titanate

Far-from-equilibrium phase transition dynamics is one of the grand challenges in modern materials science. A theoretical landmark is the Kibble–Zurek (KZ) scaling to describe the relationship between the temperature quenching rate and the resulting defect density in the vicinity of symmetry-breaking...

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Bibliographic Details
Published in:Applied physics letters 2023-12, Vol.123 (25)
Main Authors: Baradwaj, Nitish, Krishnamoorthy, Aravind, Nomura, Ken-ichi, Nakano, Aiichiro, Kalia, Rajiv K., Vashishta, Priya
Format: Article
Language:English
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Summary:Far-from-equilibrium phase transition dynamics is one of the grand challenges in modern materials science. A theoretical landmark is the Kibble–Zurek (KZ) scaling to describe the relationship between the temperature quenching rate and the resulting defect density in the vicinity of symmetry-breaking phase transformations. Despite the confirmation of the KZ scaling in ferroic perovskite materials and macroscopic simulations, its atomistic mechanisms remain elusive. Here, we demonstrate the KZ scaling using all-atom molecular dynamics simulations for a prototypical ferroelectric perovskite, barium titanate, with the scaling exponent corresponding to the theoretical prediction for rapid quenching. Simulated diffuse neutron scattering data are presented to guide future experiments.
ISSN:0003-6951
1077-3118
DOI:10.1063/5.0176312