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Hydrogen-induced volume changes, dipole tensor, and elastic hydrogen-hydrogen interaction in a metallic glass
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Physics.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Physics.
Inst Laue Langevin, 71 Ave Martyrs, F-38000 Grenoble, France..
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.ORCID iD: 0000-0001-5397-7753
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2022 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 106, no 10, article id 104110Article in journal (Refereed) Published
Abstract [en]

Hydrogen and its isotopes, absorbed in metals, induce local stress on the atomic structure, which generates a global expansion in proportion to the concentration of hydrogen. The dipole force tensor and its interaction with the stress fields give rise to an effective attractive nonlocal potential between hydrogen atoms-the elastic hydrogen-hydrogen interaction-which is a key quantity governing the phase transitions of hydrogen in metals. While the dipole tensor and the elastic interaction have been researched in crystalline materials, they remain experimentally unexplored in metallic glasses and it is unclear how these quantities are affected by the lack of point group symmetries. Here, we investigate both experimentally and theoretically the volume changes, the components of the force dipole tensor, and ultimately the elastic hydrogen-hydrogen interaction in the metallic glass V80Zr20. In situ neutron reflectometry was used to determine the deuterium-induced volume changes as a function of deuterium concentration. The one-dimensional volume expansion is found to change by more than 14% without any structural degradation, up to concentrations of one deuterium atom per metal atom. From the expansion, we determine that the out-of-plane component of the elastic dipole tensor is remarkably similar to a composition weighted sum of the ones found in crystalline vanadium and zirconium. Via ab initio calculations of both free and biaxially constrained expanded metallic structures, we determine that the trace of the dipole tensor varies with hydrogen concentration and is essentially invariant of global elastic boundary conditions. As a consequence, the elastic hydrogen-hydrogen interaction energy is found to be concentration-dependent as well, illustrating that the disordered nature of a metallic glass does not impede the mediation of the elastic attraction, but rather allows it to vary with hydrogen content.

Place, publisher, year, edition, pages
American Physical Society, 2022. Vol. 106, no 10, article id 104110
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:uu:diva-487902DOI: 10.1103/PhysRevB.106.104110ISI: 000870542400004OAI: oai:DiVA.org:uu-487902DiVA, id: diva2:1709082
Funder
Swedish Research Council, 2018-05200Swedish Energy Agency, 2020-005212Swedish Research Council, 2018-05973Carl Tryggers foundation , CTS 17:350Carl Tryggers foundation , CTS 19:272Available from: 2022-11-07 Created: 2022-11-07 Last updated: 2024-03-21Bibliographically approved
In thesis
1. The interaction of hydrogen with metallic glass
Open this publication in new window or tab >>The interaction of hydrogen with metallic glass
2024 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

Combining theoretical ab initio calculations with high-purity thin film sample synthesis and in situ measurements is a compelling way to bridge the gap in our understanding concerning hydrogen in metallic glasses, which is the primary work of this dissertation thesis. The main emphasis has been on how hydrogen affects the structure of metallic glasses, and how those changes influence not only the electronic properties of the amorphous metals but also their thermal stability.    

The real-space correlations in the form of the pair distribution functions in thin metallic films have primarily only been accessible through synchrotron radiation. An effective methodological procedure using laboratory-based x-ray sources is here brought forth, which, for the first time, can produce accessible and accurate pair distribution functions from thin films down to a thickness of 80 nm.    

The underpinning mechanisms behind the hydrogen-induced volume expansion of metallic glasses in the form of the dipole force tensor and an elastic hydrogen-hydrogen interaction were examined using in situ neutron reflectometry and first-principles calculations of expanding V80Zr20 amorphous structures. The dipole force tensor was concluded to be similar in magnitude to a mole-fraction-weighted sum of the ones found in hydrogen-contained vanadium and zirconium crystals, and the theoretical calculations demonstrated that it and the interaction energy varies with hydrogen concentration.   

The electronic structure of the metallic glass V80Zr20 was determined via hard x-ray photoemission spectrometry and confirmed by first-principles calculations to be modified by the presence of hydrogen, in which a collection of s-d hybridized states 7 eV below the Fermi level was formed. The changes closer to the Fermi level, together with the volume expansion, were via experiments and ab initio calculations established to cause a parabolic change in resistance and a strong wavelength dependence on the optical transmission.   

The thermal stability of amorphous VxZr1-x metals, investigated via ab initio calculations of the thermodynamic driving force towards crystallization, was found to affirm the observed hydrogen-induced enhancement in thermal stability. 

Place, publisher, year, edition, pages
Uppsala: Acta Universitatis Upsaliensis, 2024. p. 82
Series
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1651-6214 ; 2376
Keywords
metallic glass, hydrogen, thin film, density functional theory, stochastic quenching, molecular dynamics, x-ray diffraction, pair distribution function, neutron reflectometry, volume expansion, elastic hydrogen-hydrogen interaction, dipole force tensor, electronic structure, optical conductivity, resistivity, optical transmission, x-ray photoelectron spectroscopy, thermodynamic driving force, Gibbs free energy
National Category
Condensed Matter Physics
Research subject
Physics with spec. in Atomic, Molecular and Condensed Matter Physics
Identifiers
urn:nbn:se:uu:diva-525370 (URN)978-91-513-2075-5 (ISBN)
Public defence
2024-05-16, Polhemsalen, Ångströmlaboratoriet, Lägerhyddsvägen 1, Uppsala, 09:15 (English)
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Available from: 2024-04-19 Created: 2024-03-21 Last updated: 2024-04-19

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Bylin, JohanMalinovskis, PauliusScheicher, Ralph H.Pálsson, Gunnar K.

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