title: Density functional theory study of the effect of helium clusters on tritium-containing palladium lattices.
abstract: Density functional theory (DFT) calculations have been employed to calculate the energetics, structures and migration behaviour of helium in palladium tritides. Increasing the tritium concentration in palladium leads to a decrease in the formation energies of helium clusters, indicating that He clusters can form in the lattices. The calculated results show less lattice expansion in Pd defect-containing lattices compared to the perfect lattice owing to smaller lattice distortions. The lowest energy migration path for helium diffusion is along octahedral-tetrahedral-octahedral sites but the energy barrier increases with increasing tritium concentration. Repulsive interactions occur between Pd d and He s orbitals, suggesting that displacement of the metal atoms in the lattice leads to growth of pressure inside the lattices. This process may change the microstructural properties leading to the degradation of the material.
authors.affiliation: Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, UK. Frontier Research Initiative, New Industry Creation Hatchery Center, Tohoku University, 6-6-10 Aramaki Aoba, Aoba-ku, Sendai 980-8579, Japan.
authors.forename: N K
authors.initials: NK
authors.lastname: Das
authors.forename: N H
authors.initials: NH
authors.lastname: de Leeuw