Data-Driven Design of Lead-Free Ferroelectric Materials for Next-Generation Energy Storage
Keywords:
ferroelectric materials; lead-free energy storage; materials informatics; machine learning; data governance; sustainable manufacturingAbstract
The transition toward high energy density dielectric energy storage has intensified interest in lead-free ferroelectric materials, but the compositional and processing space is too large for conventional trial-and-error discovery. Data-driven design offers a systems-level route to navigate this complexity by integrating high-throughput experiments, materials informatics, physics-based simulation, and uncertainty-aware machine learning. This paper examines the design of lead-free ferroelectric materials for next-generation energy storage from a socio-technical infrastructure perspective rather than from a purely computational chemistry viewpoint. It develops a conceptual architecture that couples data acquisition, feature representation, multi-objective optimization, and experimental validation. The discussion addresses structural trade-offs among polarization, breakdown strength, energy efficiency, temperature stability, and manufacturability. Emphasis is placed on robustness under data shift, uncertainty quantification, data provenance, and the governance conditions necessary for trustworthy model deployment. The paper also analyzes how aqueous tape casting and multilayer capacitor fabrication generate process-scale data that can inform downstream learning loops and highlights the importance of open data infrastructures. Moreover, sustainability and lifecycle considerations are integrated into the design workflow, and policy implications for materials informatics are examined. The analysis suggests that the next generation of energy storage materials will not emerge from isolated prediction models but from coordinated data infrastructures that align computational discovery, experimental validation, and regulatory expectations. Such integration is essential to produce lead-free ferroelectric systems that are simultaneously high performing, manufacturable, safe, and sustainable.
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