Density Functional Theory Modeling for Metallic Corrosion Science
A special issue of Metals (ISSN 2075-4701). This special issue belongs to the section "Corrosion and Protection".
Deadline for manuscript submissions: 31 May 2026 | Viewed by 10
Special Issue Editor
Special Issue Information
Dear Colleagues,
Corrosion science has traditionally relied on experimental approaches to understand degradation mechanisms and develop protective strategies for materials. However, in recent years, Density Functional Theory (DFT) has emerged as a powerful tool to complement experiments, offering atomic-scale insights into corrosion phenomena.
This Special Issue of Metals focuses on recent advances in Density Functional Theory (DFT) modeling applied to metallic corrosion, bridging atomic-scale understanding with practical corrosion mitigation.
The Special Issue aims to gather contributions that elucidate electron-level mechanisms governing corrosion phenomena and the effects of alloy composition, environment, and inhibitors. Its scope can be organized into key sections:
- Corrosion Inhibitors and Organic Adsorption: DFT studies on molecular adsorption, charge transfer, and electronic descriptors guiding inhibitor design.
- Passivation and Oxide Films: Modeling the structure, growth, and electronic properties of passive layers on metals.
- Electrochemical Interfaces: Atomistic modeling of metal/oxide–solution interfaces, (potential-dependent) adsorption, and acid–base and redox mechanisms.
- Alloy Design and Microstructural Effects: Insights into segregation, defect energetics, diffusion, and phase stability under corrosive conditions.
- Methodological Advances: Incorporation of solvation models, machine learning, and multi-scale coupling to extend DFT applicability.
By uniting these perspectives, the Special Issue will demonstrate how first-principles modeling can unravel corrosion mechanisms, accelerate inhibitor discovery, and predict material performance. It will serve as a reference for both theoreticians and experimentalists seeking to bridge atomic-level understanding with real-world corrosion behavior.
Prof. Dr. Dominique Costa
Guest Editor
Manuscript Submission Information
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Keywords
- Density Functional Theory (DFT)
- corrosion mechanisms
- surface chemistry
- corrosion inhibitors
- passivation
- computational materials science
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