Effective transport and mechanical properties of two-phase materials across the order-disorder spectrum

Abstract

Two-phase heterogeneous materials arise in a plethora of natural and synthetic situations, such as alloys, composites, geological media, complex fluids, and biological media, exhibit a wide-variety of microstructures, and thus display a broad-spectrum of effective physical properties. Elucidating how microstructural details (e.g., specific surface, phase volume fractions, geometries, and topologies) influence two-phase materials’ effective transport and mechanical properties enhances our fundamental understanding of microstructure–property relationships, and is of great practical use in the design of structural and functional materials. Here, we compute the three-point microstructural parameters ${\zeta }_2$${\zeta }_2$ and ${\eta }_2$${\eta }_2$ for phase 2 to evaluate bounds and accurate approximation formulas on the effective thermal/electrical conductivities ${\sigma }_e$${\sigma }_e$ as well as the bulk $K_e$$K_e$ and shear $G_e$$G_e$ moduli of a wide class of disordered 2D and 3D material microstructures; including various dispersions of hard and penetrable particles, certain amorphous dispersions, and networks. These parameters are determined using a Monte Carlo integration scheme that incorporates certain algorithmic enhancements that improve upon the accuracy and performance of previous methods. Our results reveal that ${\zeta }_2$${\zeta }_2$ and ${\eta }_2$${\eta }_2$ are sensitive to the phase-connectedness properties of microstructures. Using numerical simulations and rigorous approximations that incorporate ${\zeta }_2$${\zeta }_2$ and ${\eta }_2$${\eta }_2$, we show that certain disordered microstructures nearly realize the Hashin–Shtrikman lower and upper bounds on ${\sigma }_e$${\sigma }_e$, $K_e$$K_e$, and $G_e$$G_e$ across volume-fractions. We also describe how our algorithm can be used in inverse methodologies to realize ordered and disordered materials with desirable effective physical properties by targeting specific values of ${\zeta }_2$${\zeta }_2$ and ${\eta }_2$${\eta }_2$, and hence aid in materials by design.