An FFT based approach to account for elastic interactions in OkMC: Application to dislocation loops in iron

Resumen

Object kinetic Monte Carlo (OkMC) is a fundamental tool for modeling defect evolution in volumes and times far beyond atomistic models. The elastic interaction between defects is classically considered using a dipolar approximation but this approach is limited to simple cases and can be inaccurate for large and close interacting defects. In this work a novel framework is proposed to include exact elastic interactions between defects in OkMC valid for any type of defect and anisotropic media. In this method, the elastic interaction energy of a defect is computed by volume integration of its elastic strain multiplied by the stress created by all the other defects, being both fields obtained numerically using a FFT solver. The resulting interaction energies reproduce analytical elastic solutions and show the limited accuracy of dipole approaches for close and large defects. The OkMC framework proposed is used to simulate the evolution in space and time of self-interstitial atoms and dislocation loops in iron. It is found that including the anisotropy has a quantitative effect in the evolution of all the type of defects studied. Regarding dislocation loops, it is observed that using the exact interaction energy results in higher interactions than using the dipole approximation for close loops.