Thermal shock resistance of different configurations of C₃N/BN hybrid nanostructures

ABSTRACT This study investigates the thermal response of BN, C₃N, and their hybrid structures (BN/C₃N/BN and C₃N/BN/C₃N) under thermal shock conditions using molecular dynamics simulations with the Tersoff potential. The simulations employ periodic boundary conditions along all axes, with a thermal shock of 4000 K applied to one side, while the opposite side is maintained at a steady state. Using Fourier's law, the thermal conductivity of C₃N and BN is determined to be 846 and 527 W/(mK), respectively. The thermal shock propagation time within the system differs across materials: 6.35 ps for BN, 6.3 ps for C₃N, 6.5 ps for BN/C₃N/BN, and 6.8 ps for C₃N/BN/C₃N. The hybrid structures exhibit a reduction in temperature intensity but show increased temperature fluctuations and stress, particularly at the interfaces. Notable differences in interfacial thermal resistance (ITR) between the left and right interfaces arise due to higher energy dissipation at the left interface. These results underscore the crucial role of atomic arrangements and bonding in thermal performance, providing valuable insights for designing materials with enhanced thermal efficiency. Such materials hold promise for applications in thermal transistors, logic circuits, and diodes, advancing thermal management and energy-efficient technologies.