Data for: Stress-corrosion cracking sensitization by hydrogen upon oxidation of nickel-base alloys by water – An experiment-guided first-principles study
https://doi.org/10.5878/406j-b839
Data material contains (i) the final output of Density Functional Theory calculations stored in Atomic Simulation Environment (ASE) databases and (ii) Python Jupyter notebooks that were used to calculate reactions enthalpy of formation, structural parameters, and percentage errors based on outputs stored in these databases.
Documentation files
Documentation files
Citation and access
Citation and access
Data access level:
Creator/Principal investigator(s):
Research principal:
Principal's reference number:
- 2023-00209
Data contains personal data:
No
Citation:
License:
Language:
Method and outcome
Method and outcome
Data format/data structure:
Data collection - Simulering
Data collection - Simulering
Mode of collection:
Simulering
Description of the mode of collection:
Data was collected from outputs of atomistic simulations using python scripts employing the Atomic Simulation Environment (ASE) library.
Administrative information
Administrative information
Responsible department/unit:
Chemistry and chemical engineering, Energy and material, Environmental Inorganic Chemistry 2
Contributor(s):
- Jiaxin Chen – Chalmers tekniska högskola - Kemi och kemiteknik, Energi och material, Oorganisk miljökemi 2
Funding
Funding
Funding agency:
- Strålsäkerhetsmyndigheten
Öppnar nytt fönster hos ror.org.
ROR
Award number:
SSM2021-822
Award title:
Atomistisk modellering av nickelbaslegeringars spänningskorrosion i lättvattenreaktorer
Funding agency:
- Vetenskaprådet
Öppnar nytt fönster hos ror.org.
ROR
Award number:
2023-00209
Award title:
Vätes inverkan på legeringsprestanda: När förvänta sig vad
Topic and keywords
Topic and keywords
Swedish Standard Classification of Research Subjects 2025:
Metadata
Metadata
Version 1
