Effect of symmetrical and asymmetrical tilt grain boundaries on radiation-induced defects in zirconium
D Singh and A Parashar, JOURNAL OF PHYSICS D-APPLIED PHYSICS, 51, 265301 (2018).
In this article, molecular-dynamics-based simulations were used to study the effect of grain boundaries (GBs) on the formation and spatial distribution of radiation-induced point defects. In order to perform this study, two sets of symmetrical and asymmetrical tilt grain boundaries were constructed along 0001 and 0 -110 as the tilt axis, respectively. Vacancy, interstitial and Frenkel pair formation energies were estimated as a function of the distance from the GB core for both symmetrical as well as asymmetrical tilt GBs. The trend obtained between GB energies and point defect formation energies helps explain the biased absorption of interstitials over vacancies in most cases, as well as the equal absorption of both kinds of point defects in a few of them. It has already been reported from the experimental work that 0001 GB structures closely resemble the polycrystalline texture of hep materials, which motivates us to study the effect of irradiation on these GBs.
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