Adsorption and penetration of hydrogen in W

A first principles study

Amitava Moitra, Kiran Solanki

Research output: Contribution to journalArticle

24 Citations (Scopus)

Abstract

In BCC crystals, such as Tungsten (W), slippage has been observed on the (1 1 0) and (1 1 2) planes. In this work, hydrogen diffusion paths from three different W surfaces ((1 0 0), (1 1 0) and (1 1 2)) 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 × 1014 H/cm2), approximately 2 eV is required for an H atom to penetrate any of the W surfaces considered in this study.

Original languageEnglish (US)
Pages (from-to)2291-2294
Number of pages4
JournalComputational Materials Science
Volume50
Issue number7
DOIs
StatePublished - May 2011
Externally publishedYes

Fingerprint

First-principles
Adsorption
Penetration
Hydrogen
penetration
adsorption
hydrogen
Tungsten
Density Functional
Density functional theory
solutes
tungsten
Coverage
Crystal
density functional theory
Atoms
Crystals
Path
crystals
atoms

Keywords

  • Hydrogen embrittlement
  • Surface adsorption
  • Surface penetration
  • Tungsten

ASJC Scopus subject areas

  • Materials Science(all)
  • Chemistry(all)
  • Computer Science(all)
  • Physics and Astronomy(all)
  • Computational Mathematics
  • Mechanics of Materials

Cite this

Adsorption and penetration of hydrogen in W : A first principles study. / Moitra, Amitava; Solanki, Kiran.

In: Computational Materials Science, Vol. 50, No. 7, 05.2011, p. 2291-2294.

Research output: Contribution to journalArticle

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