Kibble–Zurek scaling of nonequilibrium phase transition in barium titanate

• 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
• Subjects: Applied physics; Barium titanates; Broken symmetry; Ferroelectricity; Materials science; Molecular dynamics; Neutron scattering; Perovskites; Phase transitions; Rapid quenching (metallurgy); Simulation
• ISSN: 0003-6951; 1077-3118
• 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.