Molecular dynamics simulation of interaction of H with vacancy in W

作者：Li, Xiao-Chun; Gao, F.; Lu, Guang-Hong^*

来源：Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms , 2009, 267(18): 3197-3199.

DOI：10.1016/j.nimb.2009.06.065

• Tungsten
• Hydrogen
• Vacancy
• Molecular dynamics

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 0.4 eV, which is higher than the binding energy of an H to H-vacancy cluster. Vacancy is much easier to bond with H-vacancy cluster than H. And H is easier to stay in the tetrahedron interstitial site or octahedron interstitial site in bcc W.

• 出版日期2009-9-15
• 单位北京航空航天大学