Configurational Forces in Bond Order Potentials

Birang Oskouei S, Smith AS, Steinmann P (2021)

Publication Type: Journal article

Publication year: 2021


Book Volume: 21

Issue: 1

DOI: 10.1002/pamm.202100160


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

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Birang Oskouei, S., Smith, A.-S., & Steinmann, P. (2021). Configurational Forces in Bond Order Potentials. Proceedings in Applied Mathematics and Mechanics, 21.


Birang Oskouei, Seyedehelmira, Ana-Suncana Smith, and Paul Steinmann. "Configurational Forces in Bond Order Potentials." Proceedings in Applied Mathematics and Mechanics 21 (2021).

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