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- Lindgren, Mikaela,1987Chalmers tekniska högskola,Chalmers University of Technology (author)
Impact of Additives on Zirconium Oxidation by Water: Mechanistic insights from first principles
- Article/chapterEnglish2013
Publisher, publication year, extent ...
- 2013
- electronicrdacarrier
Numbers
- LIBRIS-ID:oai:research.chalmers.se:9085d89e-5484-4d1f-9a25-7a7f3b060d77
- https://doi.org/10.1039/C3RA42941EDOI
- https://research.chalmers.se/publication/183151URI
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- Language:English
- Summary in:English
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Notes
- Zirconium alloys are widely used as cladding materials employed to contain the fission fuel in nuclear power plants. A limiting factor for fuel longevity is the corrosion property of the zirconium alloys. In the reactor, the main corrodent is water. The oxide forms thermodynamically during hydrogen evolution. Due to the corrosion mechanism, a fraction of the hydrogen is transferred to the alloy. It has long been known that the alloying elements actually control the hydrogen pick-up fraction, HPUF. A mechanism that explains these observations by means of density functional theory calculations is presented and validated. A hydroxylated grain boundary model decorated by various transition metal, TM, ions is employed to study the dependence of the hydrogen evolution reaction, HER, on the choice of TM ion and spin state along the hydride-proton recombination pathway. The efficiency of the system to utilize the overpotential for hydrogen evolution, originating from the overall corrosivity of the alloy, is found to be decisive for the HPUF. A dual origin of the detrimental effects of Co and Ni additives on the HPUF is identified.
Subject headings and genre
- TEKNIK OCH TEKNOLOGIER Kemiteknik Kemiska processer hsv//swe
- ENGINEERING AND TECHNOLOGY Chemical Engineering Chemical Process Engineering hsv//eng
- NATURVETENSKAP Kemi Materialkemi hsv//swe
- NATURAL SCIENCES Chemical Sciences Materials Chemistry hsv//eng
- NATURVETENSKAP Kemi Teoretisk kemi hsv//swe
- NATURAL SCIENCES Chemical Sciences Theoretical Chemistry hsv//eng
- TEKNIK OCH TEKNOLOGIER Nanoteknik hsv//swe
- ENGINEERING AND TECHNOLOGY Nano-technology hsv//eng
- TEKNIK OCH TEKNOLOGIER Kemiteknik Korrosionsteknik hsv//swe
- ENGINEERING AND TECHNOLOGY Chemical Engineering Corrosion Engineering hsv//eng
- NATURVETENSKAP Fysik Den kondenserade materiens fysik hsv//swe
- NATURAL SCIENCES Physical Sciences Condensed Matter Physics hsv//eng
Added entries (persons, corporate bodies, meetings, titles ...)
- Panas, Itai,1959Chalmers tekniska högskola,Chalmers University of Technology(Swepub:cth)itai (author)
- Chalmers tekniska högskola (creator_code:org_t)
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- In:RSC Advances3:44, s. 21613-216192046-2069
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