Molecular dynamics simulation of interaction of H with vacancy in W
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.
- Research Organization:
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC05-76RL01830
- OSTI ID:
- 973422
- Report Number(s):
- PNNL-SA-67595; AT6020100; TRN: US201006%%253
- Journal Information:
- Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms, 267(18):3197-3199, Vol. 267, Issue 18
- Country of Publication:
- United States
- Language:
- English
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