An energetic and kinetic perspective of the grain-boundary role in healing radiation damage in tungsten

Radiation-induced damage in tungsten (W) and W alloys has been considered as one of the most important issues in fusion research, because radiation-produced defects not only degrade the mechanical property but also change the behaviours of H and He in W significantly, such as the retention of H. Nano-structured W has been developed to reduce accumulation of defects within grains and further mitigate radiation-induced damage. However, the fundamental role of a grain boundary (GB) in healing radiation damage in W is not yet well understood. Using molecular dynamics and statics, we evaluate energetically and kinetically the role of a GB in defect evolution (vacancy and interstitial segregation and their annihilation) near the GB in W, by calculating the vacancy (interstitial) formation energy, segregation energy, diffusion barrier, vacancy-interstitial annihilation barrier near the GB and the corresponding influence range of the GB. We find that, as reported and expected, interstitials are preferentially trapped into GBs over vacancies during irradiation, with vacancies dominant near the GB and interstitials highly localized at the GB. On the one hand, the GB serves as a sink both for vacancies and interstitials near itself by reducing their formation energy and diffusion barrier. The formation energy of the vacancy decreases only by similar to 0.86 eV, but 7.5 eV is reduced for the formation energy of the interstitial in the GB core, indicating that the sink is unexpectedly stronger for interstitials than vacancies. The average barrier of vacancy diffusion is 0.98 eV much less than 1.8 eV in the bulk; the interstitial migrates into the GB via a barrier-free process. On the other hand, the GB acts as a catalyst for the vacancy-interstitial recombination at the GB by lowering the annihilation barrier. The annihilation with the average barrier as low as 0.31 eV works even at a low temperature of 121 K; besides, the annihilation of a close vacancy-interstitial pair is spontaneous. Meanwhile, the annihilation mechanism near the GB is modified due to the exceptionally large reduction in the interstitial formation energy. The influence range of the GB is small (1-1.5 nm), leading to a small volume fraction of the GB region working as the sink and the catalyst. This indicates that GBs in fine W grains may play a limited role in improving radiation performance.