Download
This is a basic computer program (coded in Python) to simulate possible unit crystal cell length (a), Miller indices - {h, k, l} and interplanar spacing (d) for cubic crystals from observed (experimental) X-ray diffraction (XRD) angle, 2-theta.
It can simulate all these possible crystal lattice parameters for cubic crystal systems between the given 2–theta values within the range of specified cell length (a) limits.
1. Enter wavelength of X-ray (in Angstroms)
2. Enter minimum and maximum diffraction angle as 2-theta (in Degrees)
3. Enter minimum and maximum unit cell length (in Angstroms)
All the possible cubic crystal parameters, as well as diffraction angle with reference to d-spacing between the given Miller indices (h k l planes), will be simulated.
Designed by:
Dr. M Kanagasabapathy, Asst. Professor, Department of Chemistry
Rajus’ College, Madurai Kamaraj University, Rajapalayam, (TN) INDIA 626117
Home Page: https://www.enote.page/2021/12/XRD-Cubic.html
Features
- Simulate unit cell length (a) from the observed X-ray diffraction (XRD) angle, 2-theta.
- Simulate possible d-spacing values for the given Miller indices (h, k, l planes) from the observed X-ray diffraction (XRD) angle, 2-theta.
- Estimate possible X-ray diffraction (XRD) angles, 2-theta for the Miller indices {h k l} planes..
- Estimate lattice parameters such as 2-theta, cell dimension, d-spacing, Miller indices {h,k,l} for cubic crystals
Project Samples
