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Atomistic configurational forces in crystalline fracture

Birang O, S. Elmira; Park, Harold S.; Smith, Ana-Sunčana; Steinmann, Paul (2021) Atomistic configurational forces in crystalline fracture. Forces in Mechanics, 4 . ISSN 2666-3597

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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.

Item Type: Article
Uncontrolled Keywords: Atomistic configurational mechanics ; Configurational forces ; Many-body potentials ; Fracture mechanics
Subjects: NATURAL SCIENCES > Physics
Divisions: Division of Physical Chemistry
Depositing User: Sofija Konjević
Date Deposited: 29 Oct 2021 12:45
DOI: 10.1016/j.finmec.2021.100044

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