name: xrd-crystallography-analyzer
description: X-ray Diffraction skill for crystal structure, phase identification, and crystallite size analysis of nanomaterials
allowed-tools:
- Read
- Write
- Glob
- Grep
- Bash
metadata:
specialization: nanotechnology
domain: science
category: spectroscopy
priority: high
phase: 6
tools-libraries:
- HighScore
- JADE
- GSAS-II
- FullProf
- PDFgui
The XRD Crystallography Analyzer skill provides crystallographic characterization of nanomaterials through X-ray diffraction analysis, enabling phase identification, crystallite size determination, and structural refinement.
- Phase identification and Rietveld refinement
- Crystallite size (Scherrer equation)
- Lattice parameter calculation
- Preferred orientation analysis
- In-situ XRD capabilities
- PDF (Pair Distribution Function) 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
- Multi-Modal Nanomaterial Characterization Pipeline
- Structure-Property Correlation Analysis
- Nanoparticle Synthesis Protocol Development
{
"diffraction_file": "string",
"analysis_type": "phase_id|crystallite_size|refinement|pdf",
"wavelength": "number (Angstrom)",
"expected_phases": ["string"]
}
{
"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"
}
}