Atomistically enabled nonsingular anisotropic elastic representation of near-core dislocation stress fields in α-iron

The stress fields of dislocations predicted by classical elasticity are known to be unrealistically large approaching the dislocation core, due to the singular nature of the theory. While in many cases this is remedied with the approximation of an effective core radius, inside which ad hoc regularizations are implemented, such approximations lead to a compromise in the accuracy of the calculations. In this work an anisotropic nonsingular elastic representation of dislocation fields is developed to accurately represent the near-core stresses of dislocations in alpha-iron. The regularized stress field is enabled through the use of a nonsingular Green's tensor function of Helmholtz-type gradient anisotropic elasticity, which requires only a single characteristic length parameter in addition to the material's elastic constants. Using a magnetic bond-order potential to model atomic interactions in iron, molecular statics calculations are performed, and an optimization procedure is developed to extract the required length parameter. Results show the method can accurately replicate the magnitude and decay of the near-core dislocation stresses even for atoms belonging to the core itself. Comparisons with the singular isotropic and anisotropic theories show the nonsingular anisotropic theory leads to a substantially more accurate representation of the stresses of both screw and edge dislocations near the core, in some cases showing improvements in accuracy of up to an order of magnitude. The spatial extent of the region in which the singular and nonsingular stress differ substantially is also discussed. The general procedure we describe may in principle be applied to accurately model the near-core dislocation stresses of any arbitrarily shaped dislocation in anisotropic cubic media.