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Grain Size-Dependent Thermal Expansion of Nanocrystalline Metals
Malmö University, Faculty of Technology and Society (TS), Department of Materials Science and Applied Mathematics (MTM). Materials Science and Applied Mathematics.ORCID iD: 0000-0002-7606-1673
Malmö University, Faculty of Technology and Society (TS), Department of Materials Science and Applied Mathematics (MTM).
Malmö University, Faculty of Technology and Society (TS), Department of Materials Science and Applied Mathematics (MTM). Division of Solid Mechanics, Lund University, Lund, Sweden.
Malmö University, Faculty of Technology and Society (TS), Department of Materials Science and Applied Mathematics (MTM).ORCID iD: 0000-0002-0043-9545
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2023 (English)In: Materials, ISSN 1996-1944, E-ISSN 1996-1944, Vol. 16, no 14, article id 5032Article in journal (Refereed) Published
Abstract [en]

In the present work, we have used classical molecular dynamics and quantum mechanical density functional theory modeling to investigate the grain size-dependent thermal expansion coefficient (CTE) of nanocrystalline Cu. We find that the CTE increases by up to 20% with a gradually decreasing grain size. This behavior emerges as a result of the increased population of occupied anti-bonding states and bond order variation in the grain boundary regions, which contribute to thereduced resistance against thermally-induced bond stretching and dictate the thermal expansion behavior in the small grain size limit. As a part of the present work, we have established a procedure to produce ab initio thermal expansion maps that can be used for the prediction of the grain size dependent CTE. This can serve as a modeling tool, e.g., to explore the impact of grain boundary impurity segregation on the CTE.

Place, publisher, year, edition, pages
MDPI, 2023. Vol. 16, no 14, article id 5032
Keywords [en]
thermal expansion coefficient, nanocrystalline metals, molecular dynamics modeling, density functional theory modelling
National Category
Applied Mechanics Condensed Matter Physics
Identifiers
URN: urn:nbn:se:mau:diva-62088DOI: 10.3390/ma16145032ISI: 001039051900001PubMedID: 37512306Scopus ID: 2-s2.0-85166201596OAI: oai:DiVA.org:mau-62088DiVA, id: diva2:1790835
Funder
Swedish Research Council, 2018-04348Swedish Research Council, 2022-04497Olle Engkvists stiftelse, 217-0023Available from: 2023-08-23 Created: 2023-08-23 Last updated: 2024-02-05Bibliographically approved

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Olsson, Pär A TKrause, Andreas M.Tidefelt, MattiasMusic, Denis

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