Molecular dynamics simulations were performed to investigate the interaction between H and vacancy in W using an analytical bond-order potential to describe the interactions between W-W, W-H and H-H. The most stable configuration for H in W is the tetrahedron interstitial site. We calculated the binding energies of an H and a vacancy to an H-vacancy cluster (HnVm) in W, respectively, where n and m ranged from 0 to 10. The binding energy was almost unchanged. The binding energy of a vacancy to H-vacancy cluster is about 0.4eV, which is higher than the binding energy of an H to H-vacancy cluster. Vacancy is much easier to binding with H-vacancy cluster than H. And H is easier to stay in the tetrahedron interstitial site or octahedron interstitial site in bcc W.
Revised: October 7, 2011 |
Published: September 15, 2009
Citation
Li X., F. Gao, and G. Lu. 2009.Molecular dynamics simulation of interaction of H with vacancy in W.Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms 267, no. 18:3197-3199.PNNL-SA-67595.