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.

Data contains personal data

Language

English

Method and outcome

Data format / data structure

Data collection

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.

Geographic coverage

Administrative information

Responsible department/unit

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

Contributor(s)

Christine Geers - Chalmers University of Technology, 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

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

Funding 1

Funding agency: Swedish Research Council
Funding agency's reference number: 2023-00209
Project name on the application: Vätes inverkan på legeringsprestanda: När förvänta sig vad

Funding 2

Funding agency: Swedish Radiation Safety Authority
Funding agency's reference number: SSM2021-822
Project name on the application: Atomistisk modellering av nickelbaslegeringars spänningskorrosion i lättvattenreaktorer

Topic and keywords

Research area

Materials chemistry (Standard för svensk indelning av forskningsämnen 2011)

Inorganic chemistry (Standard för svensk indelning av forskningsämnen 2011)

Theoretical chemistry (Standard för svensk indelning av forskningsämnen 2011)

Condensed matter physics (Standard för svensk indelning av forskningsämnen 2011)

Physical chemistry (Standard för svensk indelning av forskningsämnen 2011)

Corrosion engineering (Standard för svensk indelning av forskningsämnen 2011)

Metallurgy and metallic materials (Standard för svensk indelning av forskningsämnen 2011)

Keywords

Corrosion, Density functional theory, Nickel alloys, Nickel oxides

Publications

Published: 2024-04-03