Universal interatomic potential for perovskite oxides

J Wu and JY Yang and YJ Liu and D Zhang and YD Yang and YZ Zhang and LF Zhang and S Liu, PHYSICAL REVIEW B, 108, L180104 (2023).

DOI: 10.1103/PhysRevB.108.L180104

With their celebrated structural and chemical flexibility, perovskite oxides have served as a highly adaptable material platform for exploring emergent phenomena arising from the interplay between different degrees of freedom. Molecular dynamics (MD) simulations leveraging classical force fields, commonly depicted as parametrized analytical functions, have made significant contributions in elucidating the atomistic dynamics and structural properties of crystalline solids including perovskite oxides. However, the force fields currently available for solids are rather specific and offer limited transferability, making it time-consuming to use MD to study new materials systems since a new force field must be parametrized and tested first. The lack of a generalized force field applicable to a broad spectrum of solid materials hinders the facile deployment of MD in computer-aided materials discovery (CAMD). Here, by utilizing a deep-neural network with a self attention scheme, we have developed a unified force field (UniPero) that enables MD simulations of perovskite oxides involving 14 metal elements and conceivably their solid solutions with arbitrary compositions. Notably, isobaric-isothermal ensemble MD simulations with this model potential accurately predict the experimental temperature- driven phase transition sequences for several markedly different ferroelectric oxides, including a six-element ternary solid solution Pb(In1/2Nb1/2)O3-Pb(Mg1/3Nb2/3)O3-PbTiO3. We believe the universal interatomic potential along with the training database, proposed regression tests, and the auto-testing workflow, all released publicly, will pave the way for a systematic improvement and extension of a unified force field for solids, potentially heralding a new era in CAMD.

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