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xrd-crystallography-analyzer

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X-ray Diffraction skill for crystal structure, phase identification, and crystallite size analysis of nanomaterials

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Source SKILL.md: https://github.com/a5c-ai/babysitter/blob/HEAD/library/specializations/domains/science/nanotechnology/skills/xrd-crystallography-analyzer/SKILL.md

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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

  1. Phase Identification

    • Match peaks to database entries
    • Identify multiple phases
    • Assess phase purity

  2. Crystallite Size

    • Apply Scherrer equation: D = Kl/(B cos theta)
    • Account for instrumental broadening
    • Use Williamson-Hall for strain

  3. 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"
  }
}