Kibble-Zurek scaling of nonequilibrium phase transition in barium titanate

N Baradwaj and A Krishnamoorthy and KI Nomura and A Nakano and RK Kalia and P Vashishta, APPLIED PHYSICS LETTERS, 123, 252901 (2023).

DOI: 10.1063/5.0176312

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.

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