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  • Open Access

Geometric origin of oxygen ordering and the solubility limit in niobium

Dingxin Fan1,*, Guangming Cheng1,*, Kyle Zhao2, and Nan Yao1,†

  • *These authors contributed equally to this work.
  • †Contact author: nyao@princeton.edu
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Phys. Rev. Research 8, 043125 – Published 4 November, 2026

DOI: https://doi.org/10.1103/3l34-v1x8

Abstract

We investigate early-stage Nb oxidation by combining first-principles calculations with high-resolution transmission electron microscopy. An ordered ε phase is identified, in which O atoms occupy octahedral interstitial sites in an alternating layered configuration. Oxygen incorporation proceeds through geometrically open surface sites and is directed toward octahedral interstitial sites. A descriptor-based analysis shows that O–O separations within this interstitial sublattice capture the dominant trend in incorporation stability. As oxygen concentration increases, unfavorable short-range O–O interactions become unavoidable, leading to a rapid increase in free energy and providing a geometric mechanism that limits further oxygen incorporation.

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Phys. Rev. Research 8, 043125– Published 4 November, 2026
  • Received 7 May 2026
  • Accepted 29 September 2026
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Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI.

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