Interaction of 1/2<111> interstitial dislocation loop with hydrogen and helium in tungsten: molecular dynamics simulation

The interaction of hydrogen and helium atoms with 1/2 111 interstitial dislocation loop in tungsten is investigated by molecular dynamics simulation. The binding energies of hydrogen and helium atoms around dislocation loop are calculated by molecular statics method. The results show that the outer region of the loop is attractive to the two atoms and the inner region is repulsive. Notably, the maximum binding energies are located in the core region of the dislocation loop. We have also studied the influence factors of the interaction between the dislocation loop and two atoms: free volume, lattice distortion degree, the radius and shape of the dislocation loop. The results show that large free volume benefits the retention of hydrogen and helium atoms, especially for helium. The less lattice distortion caused by the impurity atom, the more favorable for the dislocation loop to trap it. In addition, the larger dislocation loop with higher defect concentration results in stronger capture ability for the hydrogen and helium atoms. The different dislocation loop shapes lead to different binding energy distribution patterns. And the hydrogen and helium atoms tend to occupy the groove region of the concave dislocation loop. Finally, we employ the nudged elastic band theory and dynamics method to investigate the diffusion pattern of the hydrogen atom in the dislocation loop and find that the hydrogen atom tends to migrate spirally around dislocation line. Based on the obtained results, a reasonable interpretation of the interaction behaviors between the dislocation loop with hydrogen and helium atoms are discussed, which can provide essential parameters for mesoscopic scale simulations.

Automated summary

The interaction between hydrogen and helium atoms and a 1/2 111 interstitial dislocation loop in tungsten was studied using molecular dynamics simulation. The binding energies of the atoms were calculated and it was found that the outer region of the loop attracts the atoms while the inner region repels them. Factors affecting the interaction, such as free volume, lattice distortion, loop radius and shape, were investigated, and it was observed that larger free volume and smaller lattice distortion favored the retention of atoms. The shape of the dislocation loop influenced the binding energy distribution pattern.