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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.
Download data and documentation (10 files / 558.27 KiB)

Data files

  • brucite_pressure.ipynb
    49.73 KiB
  • brucite.db
    100 KiB
  • bulk.db
    104 KiB
  • enthalpies_of_formation.ipynb
    39.61 KiB
  • gasphase.db
    68 KiB
  • input_sctructures.ipynb
    87.44 KiB
  • interfaces.db
    92 KiB
  • percentage_errors.ipynb
    10.6 KiB
  • README.md
    3.44 KiB

Documentation files

  • README.md
    3.44 KiB

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

Data format/​data structure:

Data collection Simulation

Mode of collection:

Simulation

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

Responsible department/​unit:

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

Contributor(s):

Funding

Funding agency:

Award number:

SSM2021-822

Award title:

Atomistisk modellering av nickelbaslegeringars spänningskorrosion i lättvattenreaktorer

Funding agency:

Award number:

2023-00209

Award title:

Vätes inverkan på legeringsprestanda: När förvänta sig vad

Topic and keywords

Standard för svensk indelning av forskningsämnen 2025:

Keywords:

Metadata

Version 1
doris
chalmers
Published: