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

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

Input Schema

```json

{

"diffraction_file": "string",

"analysis_type": "phase_id|crystallite_size|refinement|pdf",

"wavelength": "number (Angstrom)",

"expected_phases": ["string"]

}

```

Output Schema

```json

{

"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"

}

}

```