What this workflow helps you do
Separate size-related and strain-related contributions to XRD peak broadening with a Williamson–Hall analysis built from several reviewed fitted peaks. The workflow emphasizes peak eligibility and the transformed linear fit because a numerical intercept and slope are only useful when the selected peaks support the model.
Use this workflow when
- Estimating crystallite size and microstrain from several diffraction peaks.
- Comparing broadening behavior across samples using a common XRD model.
- Checking whether a single-size Scherrer interpretation is masking systematic strain-related broadening.
What you need before you start
- Several fitted XRD peaks with reliable corrected widths.
- Known X-ray wavelength and appropriate instrumental-broadening information.
- Peak selection covering a useful angular range for the Williamson–Hall fit.
Step-by-step workflow
- Import the XRD pattern and confirm wavelength and instrument-broadening settings.
- Detect and fit a set of suitable peaks using a consistent fitting approach.
- Select only peaks with defensible fitted widths for Williamson–Hall analysis.
- Run the transformation and inspect the included points and fitted line in the Williamson–Hall view.
- Review scatter, slope, intercept and warnings; remove a peak only for a defensible fit or data-quality reason.
- Report size and microstrain estimates together with the model, selected peaks and fit limitations.
What to review in the result
- Enough suitable peaks are included to support a linear trend.
- No single questionable peak dominates the fitted slope or intercept.
- Instrument-corrected widths remain physically meaningful.
- Scatter and fit quality are acknowledged rather than hidden by the final values.
Before you report or export
- Keep a record of included and excluded peaks.
- Use the same width definition and correction settings across all peaks.
- Describe the specific Williamson–Hall model assumption when interpreting size and strain.
Limitations and interpretation
- Williamson–Hall assumes a simplified relationship between size and strain broadening; real materials may show anisotropy or nonuniform strain that violates it.
- A small number of peaks or strong scatter can make the fit unstable.
- Instrumental broadening and peak overlap can bias both the size and microstrain estimates.