Morphology-centric computational simulation for predicting coupled-field responses of graphene nanoplatelet/barium titanate nanowire/polydimethylsiloxane nanocomposites

Abstract

Integrating graphene nanoplatelets (GNPs) and barium titanate nanowires (BTNs) into the polymer enables the formation of a hybrid system, which drives notable advancements: enhancing the interfacial compatibility of nanofillers with the polymer and alleviating defect-related drawbacks; preserving the structural integrity of wire-shaped nanofillers through the stabilizing role of platelet-shaped nanofillers; extending the functional applicability of polymer nanocomposites, particularly in multi-physics domains; etc. This cutting-edge research is directed towards developing a micromechanics-based finite element framework for investigating the coupled-field interactions in GNP/BTN/polydimethylsiloxane (PDMS) piezoelectric nanocomposites. A multi-step stochastic-iterative computational algorithm is employed to generate representative volume elements (RVEs) of this tri-phase system, addressing the key morphological aspects of nanofillers. This algorithm also covers a variety of nanofiller dispersal scenarios, spanning well-dispersed, agglomerated, and hybrid configurations. Parameter-driven analyses underscore the beneficial effects of augmenting the loading of well-dispersed nanofillers, deploying slim GNPs and elongated BTNs, and maintaining proper alignment. The findings reveal that when nanofillers accumulate and form agglomerates, GNP clusters yield a more considerable impact on the degradation of the elastic modulus and thermal expansion coefficient, whereas BTN clusters predominantly influence the piezoelectric coefficient. In addition, the advantageous role of cluster fragmentation is detected universally. © 2025 Elsevier Ltd