The effect of helium nano-bubbles on the structures stability and electronic properties of palladium tritides: A density functional theory study

N. K. Das, K. Rigby, N. H. De Leeuw

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)

Abstract

Density functional theory calculations have been used to study the incorporation of helium in perfect and defect-containing palladium tritides, where we have calculated the energetics of incorporation and the migration behaviour. Helium atoms preferably occupy the octahedral interstitial and substitutional sites in the perfect and Pd vacancy-containing tritides, respectively. The energetics reveal that helium clusters can form in the lattice, which displace the Pd metal atoms. The defective lattice shows less expansion compared with the perfect lattice, which can accommodate the helium less easily. The path from octahedral-tetrahedral-octahedral sites is the lowest energy pathway for helium diffusion, and the energetics indicate that the helium generated from tritium decay can accumulate in or near the octahedral sites. Density of states analyses shows the hybridization between palladium d and tritium s orbitals and repulsion between palladium d and helium s orbitals, which can distort the lattice as a result of generating localized stress.

Original languageEnglish
JournalProceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences
Volume470
Issue number2171
DOIs
Publication statusPublished - 2014 Nov 8
Externally publishedYes

Keywords

  • Density functional theory simulations
  • Diffusion
  • Helium cluster
  • Migration
  • Pd defects

ASJC Scopus subject areas

  • Mathematics(all)
  • Engineering(all)
  • Physics and Astronomy(all)

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