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Mechanical stability and fracture behavior of the WOs sigma phase: Effects of composition and lattice-site occupancy
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 Centre for Biointerfaces (BRCB).ORCID iD: 0000-0003-2303-3676
Ruhr-Universität Bochum.
University of Turin.
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2026 (English)In: Computational materials science, ISSN 0927-0256, E-ISSN 1879-0801, Vol. 269, p. 114699-114699, article id 114699Article in journal (Refereed) Published
Abstract [en]

Precipitates of the topologically close-packed (TCP) phases can significantly impact a material’s mechanical and fracture properties. This theoretical study uses ab initio modeling to investigate the σ phase of WOs, focusing on composition-dependent mechanical and fracture-related properties. We find the effect of Os on WOs σ to be stronger than that of Re in WRe σ phase, with the WOs phase exhibiting peak hardness at the ideal concentration. This difference is attributed to variations in d-orbital filling, causing Os to favor low-coordination sites more strongly than Re. While ductility may improve at high Os contents, brittle fracture of the σ phase is still predicted. For Os concentrations above 78 at.%, the σ phase becomes mechanically unstable. These results indicate that subtle changes in d-orbital filling between Os and Re significantly affect the stability and mechanical properties of the σ phase and may apply to similar TCP phases.

Place, publisher, year, edition, pages
Elsevier, 2026. Vol. 269, p. 114699-114699, article id 114699
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Metallurgy and Metallic Materials Condensed Matter Physics
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URN: urn:nbn:se:mau:diva-83714DOI: 10.1016/j.commatsci.2026.114699ISI: 001742223600001Scopus ID: 2-s2.0-105034986515OAI: oai:DiVA.org:mau-83714DiVA, id: diva2:2053170
Funder
KTH Royal Institute of TechnologyLinköpings universitetSwedish Research Council, 2016-04162Swedish Research Council, 2022-04497Swedish Research Council, 2018-04348Available from: 2026-04-15 Created: 2026-04-15 Last updated: 2026-05-12Bibliographically approved

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Music, DenisOlsson, Pär A T

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Vesti, AndersMusic, DenisHammerschmidt, ThomasOlsson, Pär A T
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