Materials Simulation Laboratory

Oleynik Group

Department of Physics, University of South Florida

Screened environment-dependent reactive empirical bond-order potential for atomistic simulations of carbon materials

A screened environment dependent reactive bond order (SED-REBO) potential has been developed at MSL 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. The pairwise attractive and repulsive terms were refitted within a wide range of interatomic distances to properly describe large compressions and expansions of diamond and graphene, as well as their behavior near equilibrium.

SED-REBO potential is particularly suited for accurate description of bond breaking processes at extreme tensile and compressive stresses in carbon materials including graphene and diamond. The SED-REBO potential has been successfully applied in large scale MD simulations of nanoindentation of graphene membranes and shock-wave compression in carbon materials.

The SED-REBO potential is described in the paper Screened Environment-Dependent Reactive Empirical Bond-Order Potential for Atomistic Simulations of Carbon Materials by R. Perriot, X. Gu, Y. Lin, V. V. Zhakhovsky, and I. I. Oleynik, Phys. Rev. B 88, 64101 (2013).

The SED-REBO potential is implemented as a module in the LAMMPS MD simulator, and is freely available. To obtain the software, please send your request via email to Prof. Ivan Oleynik oleynik AT usf.edu