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Molecular dynamics (MD) simulations involving reactive potentials can be usedto model material failure. The empirical potentials which are used in suchsimulations are able to adapt to the atomic environment, at the expense of asignificantly higher computational cost than non-reactive potentials. However,during a simulation of failure, the reactive ability is needed only in somelimited parts of the system, where bonds break or form and the atomicenvironment changes. Therefore, simpler non-reactive potentials can be used inthe remainder of the system, provided that such potentials reproduce correctlythe behavior of the reactive potentials in this region, and that seamlesscoupling is ensured at the interface between the reactive and non-reactiveregions. In this article, we propose a methodology to combine a reactivepotential with a non-reactive approximation thereof, made of a set of harmonicpair and angle interactions and whose parameters are adjusted to predict thesame energy, geometry and Hessian in the ground state of the potential. Wepresent a methodology to construct the non-reactive approximation of thereactive potential, and a way to couple these two potentials. We also propose acriterion for on-the-fly substitution of the reactive potential by itsnon-reactive approximation during a simulation. We illustrate the correctnessof this hybrid technique for the case of MD simulation of failure intwo-dimensional graphene originally modeled with REBO potential.

Coupling a reactive potential with a harmonic approximation for atomistic simulations of material failure