Atomistic configurational forces in crystalline fracture

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

Publication Type: Journal article, Original article

Publication year: 2021


Original Authors: S. Elmira Birang O, Harold S. Park, Ana-Suncana Smith, Paul Steinmann

Book Volume: 4

Pages Range: 100044

Article Number: 100044

DOI: 10.1016/j.finmec.2021.100044


Configurational atomistic forces contribute to the configurational mechanics (i.e. non-equilibrium) problem that determines the release of total potential energy of an atomistic system upon variation of the atomistic positions relative to the initial atomic configuration. These forces drive energetically favorable irreversible re-organizations of the material body, and thus characterize the tendency of crystalline defects to propagate. In this work, we provide new expressions for the atomistic configurational forces for two realistic interatomic potentials, i.e. the embedded atom potential (EAM) for metals, and second generation reactive bond order (REBO-II) potential for hydrocarbons. We present a range of numerical examples involving quasistatic fracture for both FCC metals and mono and bi-layer graphene at zero Kelvin that demonstrate the ability to predict defect nucleation and evolution using the proposed atomistic configurational mechanics approach. Furthermore, we provide the contributions for each potential including two-body stretching, three-body mixed-mode stretching-bending, and four-body mixed-mode stretching-bending-twisting terms that make towards defect nucleation and propagation.

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Birang Oskouei, S., Park, H.S., Smith, A.-S., & Steinmann, P. (2021). Atomistic configurational forces in crystalline fracture. Forces in Mechanics, 4, 100044.


Birang Oskouei, Seyedehelmira, et al. "Atomistic configurational forces in crystalline fracture." Forces in Mechanics 4 (2021): 100044.

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