SKM 2023 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 15: Topical Session: Fundamentals of Fracture – Atomistic Studies of Fracture

MM 15.4: Vortrag

Dienstag, 28. März 2023, 11:15–11:30, SCH A 216

Benchmarking of Tungsten Potentials using Blunted Cracks — •Tarakeshwar Lakshmipathy and Erik Bitzek — Department Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH

Blunted cracks can have radically different fracture behavior compared to their atomically sharp counterparts due to the additional degrees of freedom available to atoms at the crack tip surface. Simulating realistic notch or crack tip radii requires computationally inexpensive atomic interaction potentials. However, empirical potentials are known to show artefacts like the formation of planar faults at the crack tip due to unrealistic minima in their generalized stacking fault energies or fail to reproduce surface reconstructions. Such drawbacks could play an even larger role in blunted crack simulations than in typically studied sharp cracks due to additional surfaces at the crack tip. In this work, the fracture behavior and fracture toughness of some commonly used EAM potentials are benchmarked against density functional theory (DFT) simulations of blunted cracks in tungsten and compared to recently developed modified-EAM (MEAM), atomic cluster expansion (ACE) and bond order potentials (BOP).