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Atomistic investigation of the impact of phosphorus impurities on the tungsten grain boundary decohesion
Malmö University, Faculty of Technology and Society (TS), Department of Materials Science and Applied Mathematics (MTM). Division of Mechanics, Materials and Components, Lund University.ORCID iD: 0000-0002-7606-1673
Division of Mechanics, Materials and Components, Lund University.ORCID iD: 0000-0002-7287-9937
Division of Mechanics, Materials and Components, Lund University.
2023 (English)In: Computational materials science, ISSN 0927-0256, E-ISSN 1879-0801, Vol. 219, article id 112017Article in journal (Refereed) Published
Abstract [en]

In the present work, we have generated a new second-nearest neighbour modified embedded atom method potential (2NN-MEAM) for the W-P system to investigate the impact of P impurity segregation on the strength of symmetric [110] tilt coincident site lattice grain boundaries (GBs) in tungsten. By incorporating the impurity-induced reduction of the work of separation in the fitting strategy, we have produced a  potential that predicts decohesion behaviour as found by ab initio density functional theory (DFT) modelling. Analysis of the GB work of separation and generalized stacking fault energy data derived from DFT and the 2NN-MEAM potential show that P-impurities reduce the resistance to both cleavage and slip. Mode I tensile simulations reveal that the most dominant mode of GB failure is cleavage and that pristine GBs, which are initially ductile, on most accounts change to brittle upon introduction of impurities. Such tendencies are in line with experimentally observed correlations between P-impurity content and reduced ductility.   

Place, publisher, year, edition, pages
Elsevier, 2023. Vol. 219, article id 112017
National Category
Metallurgy and Metallic Materials Condensed Matter Physics Applied Mechanics
Identifiers
URN: urn:nbn:se:mau:diva-57334DOI: 10.1016/j.commatsci.2023.112017ISI: 000925239000001Scopus ID: 2-s2.0-85146051658OAI: oai:DiVA.org:mau-57334DiVA, id: diva2:1725442
Funder
Swedish Research Council, 2016-04162Swedish Research Council, 2022-04497Available from: 2023-01-11 Created: 2023-01-11 Last updated: 2023-07-05Bibliographically approved

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Olsson, Pär A T

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