Helium in-plane migration behavior on 〈1 0 0〉 symmetric tilt grain boundaries in tungsten

We present the results of an atomistic modeling study of small helium cluster migration in the plane of symmetric tilt grain boundaries. The relevant migration pathways and energies were determined by way of temperature accelerated dynamics and the nudged elastic band method. We find that small helium clusters show much higher migration energies when bound to the grain boundary than in the bulk for all types of grain boundaries, indicating strongly-impeded helium transport behavior. Larger helium clusters (up to three helium atoms) tend to have higher migration energies compared with smaller clusters. Longer-distance migrations also tend to have higher migration energies, but helium cluster migration is highly affected by the structure of the grain boundary. The binding energy of the grain boundaries studied is high enough that helium clusters would be unlikely to leave the grain boundary plane. However, vacancy migration energies are relatively low compared to the bulk, and are also much lower than helium cluster migration energies on the grain boundary plane. This suggests that helium cluster migration on the grain boundary is actually governed by the rate of vacancy migration: in the bulk, helium clusters are mobile, but they become bound to and immobilized by grain boundaries, forming bubbles. Bubbles, however, are likely more mobile on the grain boundary than they are in the bulk due to the increased rate of vacancy migration on the grain boundary. We expect similar migration behavior for other types of grain boundaries because of the increased excess volume found near all grain boundaries.