Stress states and point defect capture radii of dislocation a-loops and c-loops in alpha-zirconium

JF March-Rico and BD Wirth, JOURNAL OF NUCLEAR MATERIALS, 587, 154752 (2023).

DOI: 10.1016/j.jnucmat.2023.154752

Improving the predictive capability of microstructure evolution in irradiated alpha-zirconium requires a thorough understanding of the interaction rates between mobile defects and the existing, and evolving, microstructure. One of the parameters necessary to calculate these rates is the defect capture radii of dislocation loops. In order to better quantify this parameter, atomistic binding energy maps of point defects to interstitial a-loops, vacancy a-loops, and vacancy c-loops have been constructed using large-scale molecular statics simulations. Point defect capture radii have been correlated to the decay of binding energies with increasing distance using two criteria: spontaneous and thermal drift capture. Considering the spontaneous capture criteria, SIAs exhibit biased capture to all dislocation loops. However, when thermal drift capture is considered, the local stress state of dislocation loops imparts an inherent bias for the capture of same-type defects (i.e. vacancies to vacancy loops and vice versa). This phenomenon may drive the co-existence of vacancy and interstitial a-loops in irradiated alpha-Zr microstructure, an aspect that is poorly captured by most current models. The capture radii reported here will directly improve the predictive capability of microstructure evolution modeling in neutron-irradiated alpha-Zr.

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