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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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
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author Johansson, Robert
Ahuja, Rajeev
Eriksson, Olle
Hjörvarsson, Björgvin
Scheicher, Ralph H.
author_facet Johansson, Robert
Ahuja, Rajeev
Eriksson, Olle
Hjörvarsson, Björgvin
Scheicher, Ralph H.
author_sort Johansson, Robert
collection PubMed
description 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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spelling pubmed-44387162015-05-29 Effect of uniaxial strain on the site occupancy of hydrogen in vanadium from density-functional calculations Johansson, Robert Ahuja, Rajeev Eriksson, Olle Hjörvarsson, Björgvin Scheicher, Ralph H. Sci Rep Article 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. Nature Publishing Group 2015-05-20 /pmc/articles/PMC4438716/ /pubmed/25993248 http://dx.doi.org/10.1038/srep10301 Text en Copyright © 2015, Macmillan Publishers Limited http://creativecommons.org/licenses/by/4.0/ This work is licensed under a Creative Commons Attribution 4.0 International License. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder to reproduce the material. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/
spellingShingle Article
Johansson, Robert
Ahuja, Rajeev
Eriksson, Olle
Hjörvarsson, Björgvin
Scheicher, Ralph H.
Effect of uniaxial strain on the site occupancy of hydrogen in vanadium from density-functional calculations
title Effect of uniaxial strain on the site occupancy of hydrogen in vanadium from density-functional calculations
title_full Effect of uniaxial strain on the site occupancy of hydrogen in vanadium from density-functional calculations
title_fullStr Effect of uniaxial strain on the site occupancy of hydrogen in vanadium from density-functional calculations
title_full_unstemmed Effect of uniaxial strain on the site occupancy of hydrogen in vanadium from density-functional calculations
title_short Effect of uniaxial strain on the site occupancy of hydrogen in vanadium from density-functional calculations
title_sort effect of uniaxial strain on the site occupancy of hydrogen in vanadium from density-functional calculations
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4438716/
https://www.ncbi.nlm.nih.gov/pubmed/25993248
http://dx.doi.org/10.1038/srep10301
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