DFT calculations of hydrogen interstitial energy landscapes in the BCC lattice of iron, generated within the ADSORBENT project. The data includes transition barriers for hydrogen between high-symmetry sites under various stress states and near point defects. Álvarez Morales, Gonzalo contributed this dataset, last updated on May 5, —2024.
Use Cases
- Model hydrogen diffusion pathways in iron based on calculated energy landscapes.
- Simulate the effect of mechanical stress on hydrogen mobility based on transition barrier data.
- Study hydrogen-vacancy interactions based on calculations of barriers near a vacancy.
- Investigate hydrogen-hydrogen interactions based on data for two hydrogen interstitials.
Strengths
- Data is generated from first-principles Density Functional Theory calculations.
- Includes results for multiple conditions: stress-free, hydrostatic, uniaxial, and shear stress states.
- Explicitly models interactions with point defects like vacancies.
Limitations
- Row count and dataset scale are unknown, which may limit suitability assessment.
- Column-level documentation is absent; field semantics must be inferred after download.
Provenance
- Source
- e-cienciaDatos Harvested Dataverse
- Collection Method
- Data generated by means of DFT calculations.
- Time Range
- null
- Freshness
- Last updated 2024-05-05 04:55:32.
- Geography
- null