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First-principles study of dynamic instability and phase transformation in the WRe and WOs sigma phase
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.ORCID iD: 0000-0002-2270-4469
University of Turin.ORCID iD: 0000-0002-0689-0839
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2025 (English)In: Physical Review Materials, E-ISSN 2475-9953, Vol. 9, no 6, article id 063602Article in journal (Refereed) Published
Abstract [en]

The formation of the intermetallic 𝜎 phase (space group 𝑃⁢42/𝑚⁢𝑛⁢𝑚) has a detrimental effect on the ductility of transition-metal alloys. This theoretical study uses first-principles calculations to investigate the stability and thermodynamic properties of the WRe and WOs 𝜎 phases. Our study indicates that the 𝜎 phase becomes thermodynamically stable at its ideal composition for temperatures above 1050 K and 130 K for the WRe and WOs phases, respectively. We find that models that neglect the phonon contribution to the free energy may underestimate the amount of disorder in the 𝜎 phase at elevated temperatures. Furthermore, the 𝜎 phase becomes dynamically unstable for Re concentrations above 73 at.% Re and 53 at.% Os. For the WOs phase, the dynamic stability is sensitive to the lattice site occupation, and vibrations of the Os atoms are linked to the transformation into a dynamically stable orthorhombic phase.

Place, publisher, year, edition, pages
American Physical Society (APS) , 2025. Vol. 9, no 6, article id 063602
Keywords [en]
Crystal stoichiometry, Dynamical phase transitions, Thermal properties, Transition metal alloys, Density functional theory
National Category
Condensed Matter Physics Materials Engineering
Identifiers
URN: urn:nbn:se:mau:diva-76986DOI: 10.1103/physrevmaterials.9.063602ISI: 001513450700001Scopus ID: 2-s2.0-105007432051OAI: oai:DiVA.org:mau-76986DiVA, id: diva2:1967722
Funder
Swedish Research Council, 2016-04162Swedish Research Council, 2018-04348Swedish Research Council, 2022-04497Available from: 2025-06-12 Created: 2025-06-12 Last updated: 2025-08-14Bibliographically approved

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Music, DenisOlsson, Pär A T

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Vesti, AndersMusic, DenisHammerschmidt, ThomasPalumbo, MauroOlsson, Pär A T
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