Atomistic simulations of helium behavior at the Cu(111)/W(110) interface

Abstract Atomistic simulations including molecular dynamics and static simulations were conducted to investigate helium (He) behavior at the copper (111)/tungsten (110) (Cu(111)/W(110)) interface. Single He atoms are found to be trapped and aggregate between the first and second Cu monolayers along the interface, which acts thus as a defect sink, and tend to distribute along FCC/HCP Cu zones. Based on the calculation of the migration barrier and formation energy of interstitial He atoms, the sink traps He atoms from both sides, especially from the W layer. Once the He atoms are trapped in the sink at low temperatures, few could escape, which increases the He concentration and promotes the formation of larger He bubbles in the sink.