Impact of Additives on Zirconium Oxidation by Water: Mechanistic insights from first principles
Journal article, 2013

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.


Mikaela Lindgren

Chalmers, Chemical and Biological Engineering, Environmental Inorganic Chemistry

Itai Panas

Chalmers, Chemical and Biological Engineering, Environmental Inorganic Chemistry

RSC Advances

2046-2069 (ISSN)

Vol. 3 44 21613-21619

Areas of Advance

Nanoscience and Nanotechnology (2010-2017)


Materials Science

Subject Categories

Chemical Process Engineering

Materials Chemistry

Theoretical Chemistry

Nano Technology

Corrosion Engineering

Condensed Matter Physics



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