Malmö University Publications
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Investigating Elastic Deformation of Ordered Precipitates by Ab Initio-Informed Phase-Field Crystal Modeling
Lund Univ, Div Solid Mech, SE-22100 Lund, Sweden.
Malmö University, Faculty of Technology and Society (TS), Department of Materials Science and Applied Mathematics (MTM). Lund Univ, Div Mech Mat & Component Design, SE-22100 Lund, Sweden.ORCID iD: 0000-0002-7606-1673
Malmö University, Faculty of Technology and Society (TS), Department of Materials Science and Applied Mathematics (MTM). Lund Univ, Div Solid Mech, SE-22100 Lund, Sweden.ORCID iD: 0000-0001-6532-6720
2024 (English)In: Metals, ISSN 2075-4701, Vol. 14, no 12, article id 1399Article in journal (Refereed) Published
Abstract [en]

Ni-based superalloys, essential for high-temperature applications, derive strength from coherent second-order precipitates that impede dislocation motion through coherency misfit and elastic mismatch. This study employs multi-component phase-field crystal (PFC) simulations to explore the elastic deformation of such precipitates. Using a binary ordered square structure for the precipitate and a single species square structure for the matrix, elastic properties and lattice parameters are fitted to data from ab initio density functional theory calculations for Ni and Ni3Ti systems. Simulations reveal a smooth strain gradient across the matrix-precipitate interface with coherency misfit influenced by precipitate size and strain state. These findings highlight the utility of PFC simulations for understanding strain distribution and deformation in precipitate-matrix systems with the potential to offer insights for both experimental and computational studies.

Place, publisher, year, edition, pages
MDPI, 2024. Vol. 14, no 12, article id 1399
Keywords [en]
phase-field crystal modeling, elastic deformation, ordered precipitates, density functional theory, nickel-based superalloys, strain gradient, lattice parameters, microstructural dynamics, high-temperature applications
National Category
Metallurgy and Metallic Materials
Identifiers
URN: urn:nbn:se:mau:diva-72916DOI: 10.3390/met14121399ISI: 001384910100001Scopus ID: 2-s2.0-85213292207OAI: oai:DiVA.org:mau-72916DiVA, id: diva2:1924928
Available from: 2025-01-07 Created: 2025-01-07 Last updated: 2025-01-07Bibliographically approved

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Olsson, Pär A TFisk, Martin

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3637383940414239 of 62
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