Abstract
Corrosion is a pervasive issue that impacts the structural integrity and performance of materials across various industries, imposing a significant economic impact globally. In fields like aerospace and defense, developing corrosion-resistant materials is critical, but progress is often hindered by the complexities of material-environment interactions. While computational methods have advanced in designing corrosion inhibitors and corrosion-resistant materials, they fall short in understanding the fundamental corrosion mechanisms due to the highly correlated nature of the systems involved. This paper explores the potential of leveraging quantum computing to accelerate the design of corrosion inhibitors and corrosion-resistant materials, with a particular focus on magnesium and niobium alloys. We investigate the quantum computing resources required for high-fidelity electronic ground-state energy estimation (GSEE), which will be used in our hybrid classical-quantum workflow. Representative computational models for magnesium and niobium alloys show that 2292 to 38598 logical qubits and (1.04 to 1962) × 1013 T-gates are required for simulating the ground-state energy of these systems under the first quantization encoding using plane waves basis.
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The code for our implementation is available in Ref.~\cite{Obenland2024pyliqtr}.
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Acknowledgements
This material is based upon work supported by the Defense Advanced Research Projects Agency under Contract No. HR001122C0074. J.E., K.M., and K.O. also specifically acknowledge support by the Defense Advanced Research Projects Agency under Air Force Contract No. FA8702-15-D-0001. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the authors and do not necessarily reflect the views of the Defense Advanced Research Projects Agency. M.J.B. acknowledges the support of the ARC Centre of Excellence for Quantum Computation and Communication Technology (CQC2T), project number CE17010001. N.N. and K.S.W. acknowledge Boeing Technical Fellow David Heck for numerous helpful discussions on magnesium alloy composition, properties, and aerospace usage. B.L. and K.S.W. acknowledge Christopher Taylor from DNV and Ohio State University for providing insights on first principles modeling of HER and methods to construct realistic solvation models. B.L. thanks Casey Brock from Schr\"{o}dinger, LLC for technical assistance with constructing the magnesium supercells. N.N., K.S.W., and B.L. would like to thank the Boeing DC\&N organization, Jay Lowell, and Marna Kagele for creating an environment that made this research possible. The authors thank John Carpenter for his support in creating high-resolution figures for this paper.
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N.N., S.J.E., and K.M. wrote the main manuscript. All authors were involved in completing the analysis, conducting the research, and all authors reviewed the manuscript.
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Nguyen, N., Watts, T.W., Link, B. et al. Quantum computing for corrosion simulation: workflow and resource analysis. npj Quantum Inf (2026). https://doi.org/10.1038/s41534-025-01171-1
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DOI: https://doi.org/10.1038/s41534-025-01171-1
