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Ab initio modelling of intergranular fracture of nickel containing phosphorus: Interfacial excess properties
KTH, School of Engineering Sciences (SCI), Physics, Nuclear Engineering.ORCID iD: 0000-0002-7043-9831
KTH, School of Engineering Sciences (SCI), Physics, Nuclear Engineering.ORCID iD: 0000-0002-2381-3309
2021 (English)In: Nuclear Materials and Energy, E-ISSN 2352-1791, Vol. 28, article id 101055Article in journal (Refereed) Published
Abstract [en]

In the present work, the impact of phosphorus impurities on the grain boundary strength of nickel has been investigated by means of density functional theory (DFT) modelling. Owing to different outcomes and trends previously reported in the literature, it is unclear whether P is strengthening or weakening the Ni grain boundary. To address this issue, we utilize three different DFT based methods: the excess-energy approach, rigid grain separation, and Rice-Wang's thermodynamic approach. The results show that the commonly used rigid model predicts P to have an increasing effect on the peak stress of Ni of up to 14%, as opposed to a reduction, which is indicated by the excess-energy approach. Employment of the Rice-Wang approach, on the other hand, displays a slight reduction in work of separation. The results show that the discrepancies between previous works can be attributed not so much to the physics of the system, but to the applied model, the partition scheme and the interpretation of the outcomes. This underlines the importance of a proper description of the fracture process, and shows that common simplifications can have a decisive impact on the observed trends.

Place, publisher, year, edition, pages
Elsevier BV , 2021. Vol. 28, article id 101055
Keywords [en]
Nickel, Phosphorus, Grain boundary, Decohesion, Ab initio stress test
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:kth:diva-301992DOI: 10.1016/j.nme.2021.101055ISI: 000691545700009Scopus ID: 2-s2.0-85112708220OAI: oai:DiVA.org:kth-301992DiVA, id: diva2:1594833
Note

QC 20210916

Available from: 2021-09-16 Created: 2021-09-16 Last updated: 2022-06-25Bibliographically approved

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Toijer, ElinOlsson, Pär

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CiteExportLink to record
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