Cu–Ni Oxidation Mechanism Unveiled: A Machine Learning-Accelerated First-Principles and in Situ TEM Study Article Swipe
Pandu Wisesa
,
Meng Li
,
Matthew T. Curnan
,
Geun Ho Gu
,
Jeong Woo Han
,
Judith C. Yang
,
Wissam A. Saidi
·
YOU?
·
· 2025
· Open Access
·
· DOI: https://doi.org/10.1021/acs.nanolett.4c04648
YOU?
·
· 2025
· Open Access
·
· DOI: https://doi.org/10.1021/acs.nanolett.4c04648
The development of accurate methods for determining how alloy surfaces spontaneously restructure under reactive and corrosive environments is a key, long-standing, grand challenge in materials science. Using machine learning-accelerated density functional theory and rare-event methods, in conjunction with in situ environmental transmission electron microscopy (ETEM), we examine the interplay between surface reconstructions and preferential segregation tendencies of CuNi(100) surfaces under oxidation conditions. Our modeling approach predicts that oxygen-induced Ni segregation in CuNi alloys favors Cu(100)-O c(2 × 2) reconstruction and destabilizes the Cu(100)-O (2√2 × √2)R45° missing row reconstruction (MRR). In situ ETEM experiments validate these predictions and show Ni segregation followed by NiO nucleation and growth in regions without MRR, with secondary nucleation and growth of Cu2O in MRR regions. Our approach based on combining disparate computational components and in situ ETEM provides a holistic description of the oxidation mechanism in CuNi, which applies to other alloy systems.
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Metadata
- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.1021/acs.nanolett.4c04648
- OA Status
- green
- Cited By
- 6
- References
- 35
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W4406365761
All OpenAlex metadata
Raw OpenAlex JSON
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https://openalex.org/W4406365761Canonical identifier for this work in OpenAlex
- DOI
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https://doi.org/10.1021/acs.nanolett.4c04648Digital Object Identifier
- Title
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Cu–Ni Oxidation Mechanism Unveiled: A Machine Learning-Accelerated First-Principles and in Situ TEM StudyWork title
- Type
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articleOpenAlex work type
- Language
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enPrimary language
- Publication year
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2025Year of publication
- Publication date
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2025-01-14Full publication date if available
- Authors
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Pandu Wisesa, Meng Li, Matthew T. Curnan, Geun Ho Gu, Jeong Woo Han, Judith C. Yang, Wissam A. SaidiList of authors in order
- Landing page
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https://doi.org/10.1021/acs.nanolett.4c04648Publisher landing page
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YesWhether a free full text is available
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greenOpen access status per OpenAlex
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https://www.osti.gov/biblio/2503927Direct OA link when available
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Nucleation, In situ, Alloy, Materials science, Non-blocking I/O, Transmission electron microscopy, Metallurgy, Nanotechnology, Chemical physics, Chemistry, Organic chemistry, Biochemistry, CatalysisTop concepts (fields/topics) attached by OpenAlex
- Cited by
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6Total citation count in OpenAlex
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2025: 6Per-year citation counts (last 5 years)
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35Number of works referenced by this work
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10Other works algorithmically related by OpenAlex
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