Spurious heat conduction behavior of finite-size graphene nanoribbon under extreme uniaxial strain caused by the AIREBO potential

Abstract

Although the AIREBO potential can well describe the mechanical and thermal transport of the carbon nanostructures under normal conditions, previous studies have shown that it may overestimate the simulated mechanical properties of carbon nanostructures in extreme strains near fracture. It is still unknown whether such overestimation would also appear in the thermal transport of nanostructrues. In this paper, the mechanical and thermal transport of graphene nanoribbon under extreme deformation conditions are studied by MD simulations using both the original and modified AIREBO potential. Results show that the cutoff function of the original AIREBO potential produces an overestimation on thermal conductivity in extreme strains near fracture stage. Spurious heat conduction behavior appears, e.g., the thermal conductivity of GNRs does not monotonically decrease with increasing strain, and even shows a “V” shaped reversed and nonphysical trend. Phonon spectrum analysis show that it also results in an artificial blue shift of G peak and phonon stiffening of the optical phonon modes. The correlation between spurious heat conduction behavior and overestimation of mechanical properties near the fracture stage caused by the original AIREBO potential are explored and revealed.