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First-principles study on thermal expansion of W-Re sigma and chi phases
Lund University.ORCID iD: 0000-0001-7953-4483
Malmö University, Faculty of Technology and Society (TS), Department of Materials Science and Applied Mathematics (MTM). Malmö University, Biofilms Research Center for Biointerfaces.ORCID iD: 0000-0003-2303-3676
Malmö University, Faculty of Technology and Society (TS), Department of Materials Science and Applied Mathematics (MTM). Lund University.ORCID iD: 0000-0002-7606-1673
2024 (English)In: Nuclear Materials and Energy, ISSN 2352-1791, Vol. 39, article id 101684Article in journal (Refereed) Published
Abstract [en]

We investigate how the Re content affects the coefficient of thermal expansion (CTE) of the non-stoichiometric W-based  and  phases, forming upon neutron irradiation of W, to explore and quantify its mismatch between precipitates (W-Re) and matrix (W). To this end, we have conducted first-principles calculations using two approaches: the Debye-Grüneisen (DG) model and the quasi-harmonic approximation (QHA). The two approaches yield different results: the QHA, which is deemed to be the most accurate of the two, predicts substantial changes with Re content, while the acoustic-modes based DG model does not. The CTE of the σ and χ at stable Re contents is compared to experimental values for bcc-W and bcc-W-Re containing 25 at.% Re. Taking bcc-W as a reference, we find a significant mismatch in CTE of up to 37% and 62% for σ and χ, respectively, which may contribute to thermal stress buildup in the material at elevated temperatures. The mismatch is shown to increase with the temperature and Re content for both phases. The produced data are used to fit a temperature and Re concentration-dependent analytical function of the CTE for both phases, which can be employed as input for continuum mechanical modeling.Previous article in issue

Place, publisher, year, edition, pages
Elsevier, 2024. Vol. 39, article id 101684
Keywords [en]
Tungsten Rhenium DFT Thermal expansion σ χ Precipitates
National Category
Condensed Matter Physics Metallurgy and Metallic Materials Applied Mechanics
Identifiers
URN: urn:nbn:se:mau:diva-68428DOI: 10.1016/j.nme.2024.101684ISI: 001250207100001Scopus ID: 2-s2.0-85194877209OAI: oai:DiVA.org:mau-68428DiVA, id: diva2:1866681
Funder
Swedish Research Council, 2016-04162Swedish Research Council, 2018-04348Swedish Research Council, 2022–04497Olle Engkvists stiftelse, 217-0023Available from: 2024-06-07 Created: 2024-06-07 Last updated: 2024-08-01Bibliographically approved

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Music, DenisOlsson, Pär A T

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