Interactive human–machine learning framework for modelling of ferroelectric–dielectric composites

Abstract

Data driven materials discovery and optimization require databases that are error free and experimentally verified. Performing material measurements is time-consuming and often restricted by the fact that material sample preparations are non-trivial, labour-intensive and expensive. Numerical modelling of materials has been studied over the years in order to address these issues and nowadays it has been developed at multi-scale and multi-physics levels. However, numerical models for nano-composites, especially for ferroelectrics, are limited due to multiple unknowns including oxygen vacancy densities, grain sizes and domain boundaries existing in the system. In this work, we introduce a human–machine interactive learning framework by developing a scalable semi-empirical model to accurately predict material properties enabled by deep learning (DL). MgO-Doped BST (Ba_xSr_1−xTiO₃) is selected as an example ferroelectric–dielectric composite for validation. The DL model transfer-learns the experimental features of materials from a measurement database which includes data for over 100 different ferroelectric composites collected by screening the published data and combining our own measurement data. The trained DL model is utilized in providing feedback to human researchers, who then refine computer model parameters accordingly, hence completing the interactive learning cycle. Finally, the developed DL model is applied to predict and optimise new ferroelectric–dielectric composites with the highest figure of merit (FOM) value.