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Effects of interatomic potential on fracture behaviour in single- and bicrystalline tungsten
Division of Mechanics, Lund University.ORCID iD: 0000-0002-7287-9937
Division of Mechanics, Lund University.ORCID iD: 0000-0001-6525-8385
Friedrich-Alexander-Universität Erlangen-Nürnberg, Germany ; Computational Materials Design, Düsseldorf, Germany.ORCID iD: 0000-0001-7430-3694
Malmö University, Faculty of Technology and Society (TS), Department of Materials Science and Applied Mathematics (MTM). Division of Mechanics, Lund University.ORCID iD: 0000-0002-7606-1673
2022 (English)In: Computational materials science, ISSN 0927-0256, E-ISSN 1879-0801, Vol. 207, p. 1-18, article id 111283Article in journal (Refereed) Published
Abstract [en]

In the present work, we have evaluated the performance of different embedded atom method (EAM) andsecond-nearest neighbour modified embedded atom method (2NN-MEAM) potentials based on their predictive capabilities for modelling fracture in single- and bicrystalline tungsten. As part of the study, a new 2NN-MEAM was fitted with emphasis on reproducing surface, unstable stacking fault and twinning energies as derived fromdensity functional theory (DFT) modelling. The investigation showed a systematic underestimation of surfaceenergies by most EAM potentials, and a significant variation in unstable stacking and twinning fault energies.Moreover, the EAM potentials in general lack the ability to reproduce the DFT traction–separation (TS) curves. The shorter interaction length and higher peak stress of the EAM TS curves compared to the 2NN-MEAM and DFT TS curves result in one order of magnitude higher lattice trapping than for cracks studied with 2NN-MEAM. These differences in lattice trapping can lead to significant qualitative differences in the fracture behaviour. Overall, the new 2NN-MEAM potential best reproduced fracture-relevant material properties and its results were consistent with fracture experiments. Finally, the results of fracture simulations were compared with analytical predictions based on Griffith and Rice theories, for which emerging discrepancies were discussed.

Place, publisher, year, edition, pages
Elsevier, 2022. Vol. 207, p. 1-18, article id 111283
Keywords [en]
Tungsten, Molecular statics, Fracture mechanisms, Grain-boundary cohesion, Critical stress intensity factor, Density functional theory
National Category
Applied Mechanics Metallurgy and Metallic Materials Condensed Matter Physics
Identifiers
URN: urn:nbn:se:mau:diva-50429DOI: 10.1016/j.commatsci.2022.111283ISI: 000789987900002Scopus ID: 2-s2.0-85125664475OAI: oai:DiVA.org:mau-50429DiVA, id: diva2:1642350
Available from: 2022-03-05 Created: 2022-03-05 Last updated: 2024-02-05Bibliographically approved

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Olsson, Pär A T

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