Structure · dataset · 2024
Data for: Stress-corrosion cracking sensitization by hydrogen upon oxidation of nickel-base alloys by water – An experiment-guided first-principles study
Listed in Researchdata.se
Description
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.
Links
Where it is published
- DOI doi.org/10.5878/406j-b839 ↗
DOI / persistent id · from researchdata se
Catalogue records · 1
- OAI-PMH record api.researchdata.se/oai-pmh?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai%3A… ↗
metadata API · from researchdata se
Topics
- From keywords
- Chemistry · Earth & Environmental Science · Engineering · Materials Science · Physics
- Inferred from text
- Density functional theory 75% · Simulation 75%
Provenance · 1 source records, 12 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| Researchdata.se | oai:researchdata.se:2024-41/1 | 13 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| access_level | source · researchdata se | connector:researchdata_se@1.0.0 | |
| concepts[field].local:field:chemistry | mapping · researchdata se | connector:researchdata_se@1.0.0 | |
| concepts[field].local:field:earth-environmental | mapping · researchdata se | connector:researchdata_se@1.0.0 | |
| concepts[field].local:field:engineering | mapping · researchdata se | connector:researchdata_se@1.0.0 | |
| concepts[field].local:field:materials-science | mapping · researchdata se | connector:researchdata_se@1.0.0 | |
| concepts[field].local:field:physics | mapping · researchdata se | connector:researchdata_se@1.0.0 | |
| concepts[method].local:method:dft | enrichment · researchdata se | keyword-concept-rules@1.0.0 | title+description (75%) |
| concepts[method].local:method:simulation | enrichment · researchdata se | keyword-concept-rules@1.0.0 | title+description (75%) |
| description | source · researchdata se | connector:researchdata_se@1.0.0 | /metadata/dc/description |
| license_text | source · researchdata se | connector:researchdata_se@1.0.0 | |
| publication_date | source · researchdata se | connector:researchdata_se@1.0.0 | |
| title | source · researchdata se | connector:researchdata_se@1.0.0 | /metadata/dc/title |