Data for: Stress-corrosion cracking sensitization by hydrogen upon oxidation of nickel-base alloys by water – An experiment-guided first-principles study

• Data are openly accessible

• Ageo Meier de Andrade - Chalmers University of Technology

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• Chalmers University of Technology

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• 2023-00209

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• English

• Numeric
• Text
• Interactive resource
• Other

Simulation

Data was collected from outputs of atomistic simulations using python scripts employing the Atomic Simulation Environment (ASE) library.

Chemistry and chemical engineering, Energy and material, Environmental Inorganic Chemistry 2

• Itai Panas - Chalmers University of Technology - Chemistry and chemical engineering, Energy and material, Environmental Inorganic Chemistry 2

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• Christine Geers - Chalmers University of Technology - Chemistry and chemical engineering, Energy and material, Environmental Inorganic Chemistry 2

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• Jiaxin Chen - Chalmers University of Technology - Chemistry and chemical engineering, Energy and material, Environmental Inorganic Chemistry 2

• Condensed matter physics
• Physical chemistry
• Materials chemistry
• Inorganic chemistry
• Theoretical chemistry
• Surface- and corrosion engineering
• Metallurgy and metallic materials

• Corrosion
• Density functional theory
• Nickel alloys
• Nickel oxides