Dataset for 'Tuning hardness in calcite by incorporation of amino acids'

Model biominerals of calcite single crystals containing glycine or aspartic acid were analyzed to investigate the origin of superior hardness in biogenic calcite. Lattice distortions were measured via x-ray diffraction and molecular dynamics simulations, while solid-state NMR confirmed individual molecular incorporation. Nanoindentation hardness increased with amino acid content, reaching values equivalent to biogenic counterparts, explained by a dislocation pinning model.

Use Cases

• Training models to predict material hardness based on amino acid incorporation levels mentioned in the description.
• Analyzing the relationship between lattice distortions and mechanical properties using x-ray diffraction data.
• Validating molecular dynamics simulations of dislocation pinning in doped calcite crystals.
• Benchmarking biomimetic material performance against biogenic calcite hardness values.

Strengths

• Data is derived from controlled experiments creating 'model biominerals' with specific amino acid molar percentages (0-7 mol% glycine, 0-4 mol% aspartic acid).
• Analysis combines multiple experimental techniques: x-ray diffraction, molecular dynamics simulations, and solid-state NMR.
• Findings are linked to a mechanistic model (dislocation pinning) explaining the enhanced hardness.

Limitations

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

Provenance

Source

University of Leeds, author Yi‐Yeoun Kim, via paperswithcode.

Collection Method

Experimental synthesis of calcite crystals with amino acids, followed by x-ray diffraction, nanoindentation, solid-state NMR, and molecular dynamics simulations.