Thermal shock resistance of various two-dimensional materials: a comparative analysis

Abstract

Understanding the ultrafast thermomechanical response of two-dimensional (2D) materials is crucial for their integration into next-generation nanoelectronic and thermal management technologies. In this study, molecular dynamics simulations are used to systematically evaluate the thermal shock resistance of graphene, C₃N, BC₃, three BC₆N configurations, biphenylene, borophene, and hexagonal boron nitride (h-BN). A localised, rapid temperature increase is applied to generate stress waves, enabling direct assessment of wave-propagation velocity, decay rate, energy dissipation, atomic displacement, and temperature changes in both armchair and zigzag orientations. The findings reveal strong correlations between lattice topology and non-equilibrium thermomechanical behaviour. Graphene and C₃N show exceptional shock tolerance, with high wave speeds and minimal attenuation; C₃N demonstrates nearly undamped propagation. Borophene exhibits notable anisotropy, with wave transmission and dissipation depending on direction, whereas biphenylene and BC₃ exhibit significant damping and stress irregularities due to their structures. The trends highlight how thermal shock resistance depends on bonding structure, coordination, and lattice symmetry. This work provides a unified benchmark for transient thermal-mechanical performance in 2D materials and offers valuable guidance for selecting and designing atomically thin systems for high-thermal-demand applications.