Atomistic dislocation core energies and calibration of non-singular discrete dislocation dynamics

Abstract

The total energy of an atomistic dislocation includes contributions from the inelastic/large-distortion ‘core’ region. Capturing this inelastic ‘core’ energy is important, especially for dislocations with a curvature in the 10–100 nm scale. Current implementations of discrete dislocation dynamics (DDD) mesoscale simulations either approximate or neglect the core energy and so do not provide consistency with fully-atomistic studies. Using established interatomic potentials for FCC metals, the total dislocation energy is computed directly in atomistic simulations of straight dislocations and a core energy at any desired cut-off core radius is obtained as a function of dislocation character. A proper introduction of the atomistic core energy into the ParaDiS DDD code that uses a non-singular theory (Cai et al 2006 J. Mech. Phys. Solids 54 561–87) is then presented. The resulting atomistically-informed ParaDiS DDD is used to simulate the periodic bow-out of edge and screw dislocations in near-elastically-isotropic aluminum at various length and stress, with comparisons to fully-atomistic simulations. Generally good agreement is obtained between DDD and atomistics, with the best agreement achieved using a non-singular regularization parameter in the range of a = 5 – 10b. The analysis is then extended to compute the core energy of the Shockley partial dislocations that arise in the dissociation of perfect dislocations in fcc metals.