Modeling of thermodynamic properties of silicon carbide polytypes

This study investigates the thermodynamic properties of the widely cited 3C, 2H, 4H, 6H, 15R, and 6O polytypes of impurity-free silicon carbide (SiC) single crystals. Using classical molecular modeling of uniaxial compression in combination with the adiabatic lattice dynamics approximation under Born–Karman boundary conditions and topological representations, we analyze the heat conduction mechanisms that distinguish different SiC polytypes from the perspective of classical physics and chemistry. The study further identifies the most promising polytypes for thermoconductive applications based on their thermodynamic behavior. Molecular dynamics simulations were employed to determine the key macroscopic parameters (P, V, T) at the onset of crystal failure. Owing to its exceptional thermal stability, high mechanical strength, and resistance to harsh environments, SiC is widely recognized as a candidate material for thermoconductometric sensors and heat flux detectors. These properties make it highly suitable for high-temperature diagnostics, aerospace applications, industrial process monitoring, and advanced sensing technologies under extreme conditions. The results of this comparative theoretical analysis provide valuable insights for experimentalists, engineers, and technologists, as well as for theorists developing computational methods for semiconductor materials research.