Atomic-scale understanding of oxide growth and dissolution kinetics of Ni-Cr alloys

Penghao Xiao (), Christine A. Orme (), S. Roger Qiu, Tuan Anh Pham, Seongkoo Cho, Michael Bagge-Hansen and Brandon C. Wood ()
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Penghao Xiao: Dalhousie University
Christine A. Orme: Lawrence Livermore National Laboratory
S. Roger Qiu: Lawrence Livermore National Laboratory
Tuan Anh Pham: Lawrence Livermore National Laboratory
Seongkoo Cho: Lawrence Livermore National Laboratory
Michael Bagge-Hansen: Lawrence Livermore National Laboratory
Brandon C. Wood: Lawrence Livermore National Laboratory

Nature Communications, 2025, vol. 16, issue 1, 1-15

Abstract: Abstract Aqueous corrosion of metals is governed by formation and dissolution of a passivating, multi-component surface oxide. Unfortunately, a detailed atomistic description is challenging due to the compositional complexity and the need to consider multiple kinetic factors simultaneously. To this end, we combine experiments with a first-principles-derived, multiscale computational framework that transcends thermodynamic descriptions to explicitly simulate the kinetic evolution of surface oxides of Ni-Cr alloys as a function of composition, temperature, pH, and applied voltage. In the absence of pitting, we identify three distinct voltage regimes, which are kinetically dominated by oxide growth, dissolution, and competitive dissolution and reprecipitation. Evolving compositional gradients and oxide thickness are revealed, including a transition between a metastable Ni-Cr mixed oxide and a thick, porous Ni-dominated oxide. Beyond elucidating the underlying physics, we highlight the need for competing kinetics in models to properly predict the transition from passivation to corrosion. Our results provide a key step towards co-design of alloy composition alongside environmental conditions for sustainable use across a variety of critical energy and infrastructure applications.

Date: 2025
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DOI: 10.1038/s41467-024-54627-x

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