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Ab initio modelling...
Ab initio modelling of intergranular fracture of nickel containing phosphorus : Interfacial excess properties
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- Toijer, Elin (författare)
- KTH Royal Institute of Technology,KTH,Kärnenergiteknik
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- Olsson, Pär A T, 1981- (författare)
- KTH Royal Institute of Technology,Malmö University,Lunds universitet,Malmö universitet,Institutionen för materialvetenskap och tillämpad matematik (MTM),Lund University,KTH,Mekanik,Institutionen för maskinvetenskaper,Institutioner vid LTH,Lunds Tekniska Högskola,Mechanics,Department of Mechanical Engineering Sciences,Departments at LTH,Faculty of Engineering, LTH
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- Olsson, Pär (författare)
- KTH,Kärnenergiteknik
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(creator_code:org_t)
- Elsevier BV, 2021
- 2021
- Engelska.
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Ingår i: Nuclear Materials and Energy. - : Elsevier BV. - 2352-1791. ; 28
- Relaterad länk:
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https://doi.org/10.1...
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https://doi.org/10.1...
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http://dx.doi.org/10... (free)
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https://urn.kb.se/re...
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https://doi.org/10.1...
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https://lup.lub.lu.s...
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Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
- TEKNIK OCH TEKNOLOGIER -- Materialteknik -- Metallurgi och metalliska material (hsv//swe)
- ENGINEERING AND TECHNOLOGY -- Materials Engineering -- Metallurgy and Metallic Materials (hsv//eng)
- TEKNIK OCH TEKNOLOGIER -- Materialteknik (hsv//swe)
- ENGINEERING AND TECHNOLOGY -- Materials Engineering (hsv//eng)
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
Nyckelord
- Nickel
- Phosphorus
- Grain boundary
- Decohesion
- Ab initio stress test
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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