Crystallite Size Calculator

crystallite-size-calculator is a Python module designed to estimate the average crystallite sizes and microstrain from powder X-ray diffraction (PXRD) data. It provides methods based on the envelope function, Williamson-Hall method, Warren-Averbach method, and Scherrer equation to accurately compute crystallite sizes and microstrains.

Features

• Compute the radial distribution function (RDF) from PXRD data.
• Estimate average crystallite size using the envelope function approach.
• Calculate crystallite size and microstrain using the Williamson-Hall method.
• Compute crystallite size using the Scherrer and modified Scherrer equations.
• Support for advanced strain and crystallite size analysis using the Warren-Averbach method.

Installation

To install the crystallite-size-calculator module, use pip:

pip install crystallite_size_calculator

Eaxamples

Crystallite Size Calculator - CIF File Examples

Below are examples demonstrating how to use the crystallite-size-calculator module to load CIF files, compute crystallite sizes, and analyze microstrain.

1. Loading a CIF File and Computing Crystallite Size

You can load a crystal structure from a CIF file and compute the crystallite size using the envelope function approach.

from crystallite_size_calculator.crystallite_size import ComputeCrystalSizes

# Provide the path to your CIF file
cif_file = "example_structure.cif"

# Initialize the ComputeCrystalSizes class with the CIF file
calculator = ComputeCrystalSizes(cif_file=cif_file)

# Compute the crystallite size using the envelope function approach
d_crys = calculator.compute_crystallite_size_from_envelope_function()
print(f"Crystallite size from CIF file: {d_crys:.2f} nm")

# Compute crystallite size and strain using the Williamson-Hall method
strain, d_crys = calculator.size_strain_from_williamson_hall_method()
print(f"Crystallite size: {d_crys:.2f} nm, Microstrain: {strain:.4f}")

# Compute crystallite size using the Scherrer equation
d_crys = calculator.size_from_scherrer_eq()
print(f"Crystallite size using Scherrer equation: {d_crys:.2f} nm")

# Compute crystallite size and strain using the Warren-Averbach method
strain, d_crys = calculator.size_and_strain_from_warren_averbach_method()
print(f"Crystallite size: {d_crys:.2f} nm, Microstrain: {strain:.4f}")


# Compute the radial distribution function (RDF) from the CIF file
r, g_r = calculator.compute_rdf_from_diffraction_pattern()
# Print the first few r and g(r) values
print("r values:", r[:5])
print("g(r) values:", g_r[:5])