Computational design of high-performance ferroelectrics (CODE_HPF)

Modern dielectric materials with exceptional electromechanical response are based on perovskite solid solutions in the composition range of the morphotropic phase boundary (MPB). Despite their importance for applications, the explanation of their performance is elusive, as it is hard to access the real short-range atomic order experimentally and accurate calculations of finite-temperature properties with current models are challenging. We propose a comprehensive approach combining multiscale modeling and experiment. We engage first-principle techniques to design interatomic potentials fine-tuned for the atomic order in MPBs, which will be determined experimentally using the recently developed anomalous diffuse scattering method. Molecular-dynamics simulations of large enough structures will provide direct insight into the local structure-property relationship. Potentials for various cation species will enable to develop a high-throughput screening scheme and design of new, environmentally-friendly materials. The best candidates will be synthesized and characterized.