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Effect of uniaxial strain on the site occupancy of hydrogen in vanadium from density-functional calculations
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Physics.
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2015 (English)In: Scientific Reports, ISSN 2045-2322, E-ISSN 2045-2322, Vol. 5, 10301Article in journal (Refereed) Published
Abstract [en]

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 alpha to beta phase transition in bulk, as well as the preferred octahedral occupancy of hydrogen in strained V layers.

Place, publisher, year, edition, pages
2015. Vol. 5, 10301
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-256841DOI: 10.1038/srep10301ISI: 000355393500001PubMedID: 25993248OAI: oai:DiVA.org:uu-256841DiVA: diva2:827159
Available from: 2015-06-26 Created: 2015-06-26 Last updated: 2017-12-04Bibliographically approved
In thesis
1. Metal Hydrogen Interaction and Structural Characterization of Amorphous Materials from first principles
Open this publication in new window or tab >>Metal Hydrogen Interaction and Structural Characterization of Amorphous Materials from first principles
2016 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

In this thesis, first-principles calculations based on density functional theory have been employed to investigate metal hydrogen interaction in transition, p-block and rare earth metals. Furthermore, the accuracy of the stochastic quenching method was tested in describing the structure of amorphous Fe(1-x)Zrx.

The investigated systems of transition metal hydrides are V-H and ScZr(CoNi)2-H. For V-H, the main focus of the studies is the effect that strain has on the potential energy landscape which governs the metal hydrogen interactions. The investigation has focused on how the properties of hydrogen occupancy in the interstitial sites changes with strain and also how the hydrogen atoms themselves exert strain on the vanadium structure to lower the energy. Results on diffusion, induced strain and zero-point energy are presented which all reveal the considerable difference between tetrahedral and octahedral site occupancy. Diffusion was studied by employing ab initio molecular dynamics simulations to obtain diffusion coefficients and to map the movement of the hydrogen atom. A description of hydrogen in vanadium is provided from a fundamental basis that is expected to be applicable to any lattice gas system. For ScZr(CoNi)2-H, the difference of hydrogen occupancy in various interstitial sites and the hydrogen-induced strain was also investigated through calculations of the change in total volume as a function of hydrogen concentration.

The fundamental properties of metal hydrogen bonding were investigated by studying the Zintl phase hydrides that are constituted of the electropositive metal of Nd or Gd and the electronegative metal Ga. Mixing metals of very different electronegativity gives rise to an intricate potential energy landscape in which the incorporation of hydrogen will have a big effect on both the electronic and atomic structure. From the theoretical side of the investigation, structural parameters are presented along with the density of states and Bader charge analysis to describe the hydrogen induced changes to the atomic and electronic structures.

Finally, the accuracy of the stochastic quenching method in describing amorphous Fe(1-x)Zrx was evaluated by comparing simulated and measured EXAFS spectra. Once the structural agreement had been established the simulated structures were characterized through radial distribution functions and an analysis of the short-range order from Voronoi tessellation. The structural changes with respect to the composition parameter x were also evaluated.

Place, publisher, year, edition, pages
Uppsala: Acta Universitatis Upsaliensis, 2016. 72 p.
Series
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1651-6214 ; 1396
Keyword
hydrogen, vanadium, zintl, laves, strain, diffusion, amorphous, dft, molecular dynamics, md
National Category
Condensed Matter Physics
Research subject
Physics with spec. in Atomic, Molecular and Condensed Matter Physics
Identifiers
urn:nbn:se:uu:diva-299940 (URN)978-91-554-9635-7 (ISBN)
External cooperation:
Public defence
2016-09-28, Å80127, Ångströmlaboratoriet, Lägerhyddsvägen 1, Uppsala, 09:15 (English)
Opponent
Supervisors
Available from: 2016-08-31 Created: 2016-07-29 Last updated: 2016-09-05

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Johansson, RobertAhuja, RajeevEriksson, OlleHjörvarsson, BjörgvinScheicher, Ralph H.

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