Accelerating force calculation for dislocation dynamics simulations

Abstract

Discrete dislocation dynamics (DDD) simulations offer valuable insights into the plastic deformation and work-hardening behavior of metals by explicitly modeling the evolution of dislocation lines under stress. However, the computational cost associated with calculating forces due to the long-range elastic interactions between dislocation segment pairs is one of the main causes that limit the achievable strain levels in DDD simulations. These elastic interaction forces can be obtained either from the integral of the stress field due to one segment over the other segment, or from the derivatives of the elastic interaction energy. In both cases, the results involve a double-integral over the two interacting segments. Currently, existing DDD simulations employ the stress-based approach with both integrals evaluated either from analytical expressions or from numerical quadrature. In this study, we systematically analyze the accuracy and computational cost of the stress-based and energy-based approaches with different ways of evaluating the integrals. We find that the stress-based approach is more efficient than the energy-based approach. Furthermore, the stress-based approach becomes most cost-effective when one integral is evaluated from analytic expression and the other integral from numerical quadrature. For well-separated segment pairs whose center distances are more than three times their lengths, this one-analytic-integral and one-numerical-integral approach is more than three times faster than the fully analytic approach, while the relative error in the forces is less than $10^{-3}$. Because the vast majority of segment pairs in a typical simulation cell are well-separated, we expect the hybrid analytic/numerical approach to significantly boost the numerical efficiency of DDD simulations of work hardening.