Title: A screened environment-dependent reactive empirical bond-order (SED-REBO) potential for simulations of carbon materials

Presenter: Romain Perriot

Affiliation: University of South Florida

Abstract: A screened environment dependent reactive bond order (SED-REBO) potential has been developed for large-scale molecular dynamics (MD) simulations of carbon materials. Based on the second generation REBO potential developed by Brenner and coworkers, the SED-REBO potential overcomes the deficiencies of the REBO potential, which arise from a short range of interatomic interactions and their abrupt switching off at the cutoff distance, by increasing the range of interatomic interactions, and eliminating the explicit switching function, while introducing a simple yet efficient screening function. Good performances of the SED-REBO potential to describe bond breaking processes at extreme tensile and stresses are demonstrated in large scale MD simulations of nanoindentation of graphene membranes and shock-wave compression of diamond. The SED-REBO potential is implemented as a module in the LAMMPS MD simulator, and is freely available.