Abstract
Molecular dynamic (MD) simulation was performed to investigate the sink efficiency of [12¯10]symmetric tilt grain boundaries (STGBs) to irradiation point defects in zirconium (Zr). A total of 15 STGBs with the rotation angle ranged from 0 to 90° were studied during displacement cascade. The results show that the sink efficiency to point defects (especially interstitials) of GB is stronger than that of twin boundary (TB), since the atoms at grain boundary dislocations (GBDs) are loosely arranged with high atomic volume to form channels to absorb interstitials. The higher GB energy indicates the lower coherency of GB including more complex GBD structure, thus the GB has a stronger absorption ability to interstitials. The GB migration induced by displacement cascade is mainly attributed to the cavity formed by the remaining vacancies as the interstitials are absorbed and trapped by GBDs. This work provides new insights of relationship between GB sink efficiency and GB characters, which are important for understanding the irradiation effects in Zr alloys.
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