XRD Crystallography Analyzer Skill

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"
  }
}

Agent Skills: XRD Crystallography Analyzer

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