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arXiv · 1407.4652

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

Robert Johansson·Rajeev Ahuja·Olle Eriksson·Björgvin Hjörvarsson·Ralph H. Scheicher
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Abstract

We investigate the influence of uniaxial strain on site occupancy of hydrogen 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 of the atomistic description of the observed hysteresis in the alpha to beta phase transition in bulk, as well as the preferred octahedral occupancy of hydrogen in strained V layers.

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Robert Johansson, Rajeev Ahuja, Olle Eriksson, Björgvin Hjörvarsson, Ralph H. Scheicher. 2014-07-17. Effect of uniaxial strain on the site occupancy of hydrogen in vanadium from density-functional calculations. https://doi.org/10.1038/srep10301

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