a5c-ai XRD Crystallography Analyzer
Purpose
The XRD Crystallography Analyzer skill provides crystallographic characterization of nanomaterials through X-ray diffraction analysis, enabling phase identification, crystallite size determination, and structural refinement.
Capabilities
- Phase identification and Rietveld refinement
- Crystallite size (Scherrer equation)
- Lattice parameter calculation
- Preferred orientation analysis
- In-situ XRD capabilities
- PDF (Pair Distribution Function) analysis
Usage Guidelines
XRD Analysis
Phase Identification
- Match peaks to database entries
- Identify multiple phases
- Assess phase purity
Crystallite Size
- Apply Scherrer equation: D = Kl/(B cos theta)
- Account for instrumental broadening
- Use Williamson-Hall for strain
Structural Refinement
- Perform Rietveld refinement
- Extract lattice parameters
- Quantify phase fractions
Process Integration
- Multi-Modal Nanomaterial Characterization Pipeline
- Structure-Property Correlation Analysis
- Nanoparticle Synthesis Protocol Development
Input Schema
{
"diffraction_file": "string",
"analysis_type": "phase_id|crystallite_size|refinement|pdf",
"wavelength": "number (Angstrom)",
"expected_phases": ["string"]
}
Output Schema
{
"phases": [{
"name": "string",
"pdf_number": "string",
"weight_fraction": "number"
}],
"crystallite_size": {
"value": "number (nm)",
"method": "string"
},
"lattice_parameters": {
"a": "number",
"b": "number",
"c": "number",
"space_group": "string"
},
"refinement_quality": {
"Rwp": "number",
"chi_squared": "number"
}
}