Configurational Forces in Bond Order Potentials

In this contribution, a configurational mechanics framework is elaborated to assess the applicability of atomistic forces in fracture crystalline lattices. To end, an analytical interatomic potential reformulated terms material positions occupied by atoms participating two- and three-body interactions. It demonstrated that such satisfies requirements invariances i.e., translational, rotational parity. The focus work developing setting for bond order Tersoff potential. Two-dimensional pre-cracked mono-layer graphene modelled with chosen study force approach determining energy release during crack propagation into lattice.