Effect of uniaxial strain on the site occupancy of hydrogen in vanadium from density-functional calculations

We investigate the influence of uniaxial strain on the site occupancy of hydrogen in vanadium, using density functional theory. The site occupancy is found to be strongly influenced by the strain state of the lattice. The results provide the conceptual framework for the atomistic description of the...

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Detalles Bibliográficos
Autores principales: Johansson, Robert, Ahuja, Rajeev, Eriksson, Olle, Hjörvarsson, Björgvin, Scheicher, Ralph H.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group 2015
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4438716/
https://www.ncbi.nlm.nih.gov/pubmed/25993248
http://dx.doi.org/10.1038/srep10301
Descripción
Sumario:We investigate the influence of uniaxial strain on the site occupancy of hydrogen in vanadium, using density functional theory. The site occupancy is found to be strongly influenced by the strain state of the lattice. The results provide the conceptual framework for the atomistic description of the observed hysteresis in the [Image: see text] to [Image: see text] phase transition in bulk, as well as the preferred octahedral occupancy of hydrogen in strained V layers.

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