Dynamic mesophase transition induces anomalous suppressed and anisotropic phonon thermal transport

Abstract

Abstract The physical/chemical properties undergo significant transformations in the different states arising from phase transition. However, due to the lack of a dynamic perspective, transitional mesophases are largely underexamined, constrained by the high resource burden of first principles. Here, using molecular dynamics (MD) simulations empowered by the machine-learning potential, we proffer an innovative paradigm for phase transition: regulating the thermal transport properties via the transitional mesophase triggered by a uniaxial force field. We investigate the mechanical, electrical, and thermal transport properties of the two-dimensional carbon allotrope of Janus-graphene with strain-engineered phase transition. Notably, we found that the transitional mesophase significantly suppresses the thermal conductivity and induces strong anisotropy near the phase transition point. Through machine-learning-driven MD simulations, we achieved high-precision atomic-level simulations of Janus-graphene. The results show that thermal vibration-induced intermediate amorphous or interfacial phases induce strong and anisotropic interfacial thermal resistance. The investigation not only endows us with a novel perspective on mesophases during phase transitions but also enhances our holistic comprehension of the evolution of material properties.