What this workflow helps you do
Estimate coherent crystallite size from suitable fitted XRD peak widths using the Scherrer equation. The workflow keeps wavelength, shape factor, fitted FWHM and instrumental broadening visible because each directly affects the reported size.
Use this workflow when
- Estimating crystallite size from diffraction-peak broadening.
- Comparing Scherrer estimates across similarly measured samples.
- Checking how peak choice or instrumental correction changes the estimated size.
What you need before you start
- One or more suitable fitted XRD peaks with reliable FWHM.
- The X-ray wavelength used for the scan.
- A chosen Scherrer shape factor K and, when available, instrumental broadening information.
Step-by-step workflow
- Import the XRD pattern and verify wavelength, angle units and baseline state.
- Detect and fit suitable isolated or defensibly resolved peaks.
- Select the peaks to use and review the fitted FWHM values.
- Set the Scherrer shape factor and choose the appropriate instrumental-broadening correction model or profile inputs.
- Run the crystallite-size calculation and compare estimates across the selected peaks.
- Report the reviewed estimate together with wavelength, K, peak selection and broadening assumptions.
What to review in the result
- Only reliable fitted widths are used.
- Instrumental broadening is handled consistently with the available instrument information.
- Peak-specific estimates do not vary wildly without investigation.
- The result is described as crystallite or coherent-domain size, not automatically as particle size.
Before you report or export
- Record K, wavelength, fitted peak model and broadening correction.
- Use consistent settings when comparing samples.
- Investigate peaks affected by overlap, anisotropy or strong asymmetry before including them.
Limitations and interpretation
- Scherrer size is a model-based estimate of coherent diffracting domains and may differ substantially from microscopy particle size.
- Peak broadening can contain strain, defects and instrumental contributions in addition to finite crystallite size.
- Results become unstable when corrected broadening is very small or the fitted width is unreliable.