Multi-objective and cross-scale inverse design of temperature-control materials via physics-constrained machine learning

Abstract

Temperature-control materials, notably composite phase-change materials (CPCMs), show great potential for the thermal management of next-generation power electronics. However, the synergistic optimization of multiple performance metrics still relies heavily on Edisonian trial-and-error experimentation. Herein, we present an artificial intelligence framework that incorporates a physics-constrained inverse-design system (PHICS) built upon a directed acyclic graph (DAG) architecture for CPCMs, integrating interface, phase, and carrier engineering. By encoding structural hierarchies and physical causality through DAG, PHICS framework couples forward predictive modeling with a diversity-enhanced NSGA-II optimizer to efficiently map Pareto-optimal design boundaries. Guided by these predictions, we successfully fabricate a high-performance CPCM composed of an oriented graphite fiber skeleton and an n-octacosane matrix with amorphous alumina (am-Al2O3) interfacial transition layers. Benefiting from the bifunctional role of the am-Al2O3 interlayer as both an interfacial phonon bridge and electron barrier, the resulting CPCMs achieve a superior balance of thermal conduction, thermal storage, and electrical insulation. These results demonstrate the accuracy of PHICS-guided multifunctional composite design, establishing a closed-loop platform that combines physics-constrained machine learning with experimental validation to solve key thermal–electrical trade-offs.