Journal
PHYSICAL REVIEW B
Volume 81, Issue 7, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.81.073409
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Funding
- European Communities
- Espoo, Finland
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The first-principles calculations were used to study the hydrogen energetics on the (100) tungsten (root 2 x root 2)R45 degrees surface. Two equilibrium sites for H at the surface are identified, with a low migration barrier from the energetically clearly higher long bridge site to the short bridge site. At low coverages, the majority of H surface diffusion events take place via the short bridge sites. The energetics for H penetration from the surface to the solute site in the bulk was defined, showing that the bulk H diffusion via neighboring tetrahedral sites takes place at depths beyond the second subsurface layer.
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