Ferroelectrics for Caloric Applications: Materials Development using Multi-⁠Scale Modeling

Abstract: There is a need for the development of comprehensive, multi-⁠scale theoretical tools in the search for better materials. This is essentially at the core of the recent “materials genomics/⁠informatics” initiatives that seek to accelerate materials discovery through the use of computations across length and time scales, supported by experimental work. Such methods will result in customizing, or entirely replacing, existing engineering metallic alloys, polymers, and ceramics which were developed based on trial-⁠and-⁠error approaches in the past century. In this talk we will apply these principles to pyroelectrics and electrocalorics. Pyroelectrics can convert heat into electricity by cycling around thermally-⁠ and electrically-⁠induced polarization changes, where the energy density scales with the product of the polarization change and applied field. The challenges in realizing a pyroelectric energy conversion system are multi-⁠scale and multi-⁠faceted, requiring a combination of first principles computations, phenomenological theory, classical thermodynamics, materials synthesis, and eventually system design. We will discuss our successes and challenges with relating modeled to measured material properties.