Pastewka, L.L.PastewkaPou, P.P.PouPerez, R.R.PerezGumbsch, P.P.GumbschMoseler, M.M.Moseler2022-03-0410.4.20092008https://publica.fraunhofer.de/handle/publica/21679210.24406/publica-r-21679210.1103/PhysRevB.78.161402First nearest-neighbor models are routinely used for atomistic modeling of covalent materials. Neighbors are usually determined by looking for atoms within a fixed interaction range. While these models provide a faithful description of material properties near equilibrium, the limited interaction range introduces problems in heterogeneous environments and when bond-breaking processes are of concern. We demonstrate in this Rapid Communication that the reliability of reactive bond-order potentials is substantially improved by using an environment-dependent first nearest-neighbor definition.enbond-breakingreactive bond-orderfirst nearest neighbor model620530journal article