Adsorption and penetration of hydrogen in W: A first principles study
In BCC crystals, such as Tungsten (W), slippage has been observed on the (110) and (112)
planes. In this work, hydrogen diffusion paths from three different W surfaces ((100),(110)
and (112)) have been calculated using first principles density functional theory. Equilibrium
sites for H at the surfaces are identified. The energetics for H penetration from the surfaces to
the solute site in the bulk is calculated. It is found that for our low surface coverage of H (3.4×
1014H/cm2), approximately 2eV is required for an H atom to penetrate any of the W surfaces …
planes. In this work, hydrogen diffusion paths from three different W surfaces ((100),(110)
and (112)) have been calculated using first principles density functional theory. Equilibrium
sites for H at the surfaces are identified. The energetics for H penetration from the surfaces to
the solute site in the bulk is calculated. It is found that for our low surface coverage of H (3.4×
1014H/cm2), approximately 2eV is required for an H atom to penetrate any of the W surfaces …
In BCC crystals, such as Tungsten (W), slippage has been observed on the (110) and (112) planes. In this work, hydrogen diffusion paths from three different W surfaces ((100), (110) and (112)) have been calculated using first principles density functional theory. Equilibrium sites for H at the surfaces are identified. The energetics for H penetration from the surfaces to the solute site in the bulk is calculated. It is found that for our low surface coverage of H (3.4×1014H/cm2), approximately 2eV is required for an H atom to penetrate any of the W surfaces considered in this study.
Elsevier
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