Modeling dislocations with arbitrary character angle in face-centered cubic transition metals using the phase-field dislocation dynamics method with full anisotropic elasticity

SZ Xu and YQ Su and IJ Beyerlein, MECHANICS OF MATERIALS, 139, 103200 (2019).

DOI: 10.1016/j.mechmat.2019.103200

In this study, we present a phase-field dislocation dynamics (PFDD) method that includes full anisotropic elasticity. We apply it to calculate the equilibrium core structures of dislocations with arbitrary character angle in eight face-centered cubic transition metals. The calculations investigate the effects of the gradient energy density in the total energy density and the choice of the averaging scheme to determine the isotropic equivalent elastic moduli (i.e., Voigt, Reuss, and Hill). We show that the addition of the gradient energy term increases the intrinsic stacking fault (ISF) widths for the edge and screw dislocations in most of the metals studied here, but decreases the ISF widths for the edge dislocations in four metals: Ir, Ni, Pd, and Rh. The analysis indicates that among the three isotropic averaging schemes, the Voigt isotropic equivalent modulus best predicts the ISF widths of the edge dislocations and the Reuss scheme for the ISF widths of the screw dislocations, compared to the full elastic anisotropy. Finally, a critical character angle (similar to 60 degrees) is revealed, at which the PFDD simulations with full elastic anisotropy and those with the isotropic Hill average predict the same ISF width. Our work advances the basic understanding of the elastic anisotropic effects on the equilibrium dislocation core structures and can help guide the choice of isotropic averaged moduli.

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