Calculation of the recombination radii between various point defects and defect clusters in nickel via kinetic Activation Relaxation Technique

Abstract

The recombination radii between various point defects and defect clusters are essential input parameters for mathematical and computational models of radiation-induced damage evolution. In this work, such recombination radii is calculated by the kinetic Activation Relaxation Technique (k-ART)—an off-lattice, self-learning kinetic Monte Carlo algorithm—in conjunction with molecular dynamics simulations. We found vacancy clusters exhibit larger average recombination radii with interstitials than single vacancies, reaching as large as 2.2a0 (a0 is the lattice parameter of nickel). Such recombination enhancement can be attributed to the intensified distortion near cluster surfaces. Unlike vacancy clusters, free surfaces feature smaller recombination radii than single vacancies. Their recombination radii are correlated with the angle between surface normal and <110> directions. Finally, the recombination radii of interstitial clusters are larger than vacancy clusters and strongly depends on the cluster configurations. Overall, the recombination radii of most internal defect clusters range from ∼2a0 to ∼2.4a0. Because previous research has found that recombination radii affect the density-size distribution of point defect clusters but not the fraction of a particular defect, our analysis suggests that given an accurate initial estimate of cluster density-size distributions, choosing a uniform recombination radius for different clusters in object kinetic Monte Carlo simulations should be sufficient to predict subsequent microstructural evolution.