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Ab initio thermo-elasticity of δ-MHx (M=Zr, Ti)
Malmö University, Faculty of Technology and Society (TS), Department of Materials Science and Applied Mathematics (MTM). Division of Mechanics, Materials and Components, Lund University, Box 118, SE, Lund, 221 00, Sweden.ORCID iD: 0000-0002-7606-1673
2023 (English)In: Computational materials science, ISSN 0927-0256, E-ISSN 1879-0801, Vol. 218, article id 111953Article in journal (Refereed) Published
Abstract [en]

In the present work, we report the results of a systematic ab initio study of the thermo-elastic properties of -MH1.5 (M=Zr, Ti). This investigation serves three purposes: (i) Elucidate the fully anisotropic temperature dependent elastic constants of hydrides, (ii) address discrepancies in thermal expansion data reported in the literature and (iii) provide input data for thermodynamic-based phase-transformation modelling. Due to a reduced contribution from the vibrational free energy to the strain energy, in agreement with experimental observations we find that the temperature  dependent stiffness of hydrides vary to a much lesser degree than the matrix. For -ZrH1.5, we further find that Zener’s anisotropy ratio varies with temperature. Regarding the linear thermal expansion, our results indicate that it is highly temperature dependent. With the exception of a few outliers, our DFT data concurs well with experimental data, if the temperature range over which it was measured is taken into account.

Place, publisher, year, edition, pages
Elsevier, 2023. Vol. 218, article id 111953
Keywords [en]
Zirconium hydride, Titanium hydride, Thermo-elasticity, Ab initio density functional theory
National Category
Condensed Matter Physics Applied Mechanics
Identifiers
URN: urn:nbn:se:mau:diva-56519DOI: 10.1016/j.commatsci.2022.111953ISI: 000990135900001Scopus ID: 2-s2.0-85143725005OAI: oai:DiVA.org:mau-56519DiVA, id: diva2:1717743
Funder
Knowledge Foundation, 2013-0022Swedish Research Council, 2016-04162Available from: 2022-12-09 Created: 2022-12-09 Last updated: 2024-06-17Bibliographically approved

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Olsson, Pär A T

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