DFT-Calculated Properties of Hexagonal Zr and Tetragonal ZrO2 Low Index Surfaces

P.R. Alonso conducted density functional theory (DFT) calculations to analyze the properties of low-index surfaces of hexagonal zirconium and tetragonal zirconium dioxide. The work predicts the Zr (1120) and O-terminated ZrO2(001) surfaces with Zr subsurface as having the lowest surface energy. This dataset likely contains the calculated results, such as surface energies and charge densities, from these simulations.

Use Cases

• Predicting surface stability for nuclear fuel cladding materials based on calculated surface energies.
• Modeling initial oxide growth on zirconium alloys based on charge density inhomogeneity features.
• Validating computational models of metal-oxide interfaces against the described Zr(1010)/ZrO2(001) interface.

Strengths

• Based on first-principles density functional theory (DFT) calculations, a standard method in computational materials science.
• Analysis focuses on specific, experimentally observed surfaces like the tetragonal ZrO2(001).
• Results are linked to a concrete engineering problem: corrosion in Zircaloy-4 coolant channels.

Limitations

• Row count and dataset size are unknown, which may limit suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.
• Last update date is unknown; freshness unverified.

Provenance

Source

P.R. Alonso via paperswithcode.

Collection Method

Data generated from density functional theory (DFT) calculations.