How can we calculate the defects in Crystal? Can anyone suggest the formula to measure the defects from XRD data?
Your question is to vague to give a concise answer. Many different defects exist in crystals, starting with individual missing atoms, interstitial atoms. You might also encounter extended defects of 1D, 2D and 3D nature like inclusions in channels (1D) stacking faults (2D) domains(3D) just to nae a few. Then there are defects like strain fields near a dislocation or small angle boundary...
Each of these will have a different influence on the diffraction pattern.
Dear Muhammad Faisal Iqbal,
You may want to review the following source:
https://www.researchgate.net/post/How-to-quantify-point-defect-using-XRD
Dear Muhammad Faisal Iqbal,
Yet, take a look at the data below:
What can be calculated from XRD data?
The Williamson - Hall method using XRD patterns can be utilized to calculate the micro strain (ε) and crystallite size (D) that result in broadening of the diffraction peaks in the XRD patterns.
How do you analyze XRD results?
To check the nature of the materials using XRD patterns, you have to look the nature of Bragg's peaks appearing in the XRD pattern. If you get a very broad humped peak, then the material will be amorphous with short range ordering. If you get sharp peaks ii the XRD pattern, then the material is crystalline.
How do you determine crystal structure from XRD data?
by measuring the reciprocal lattice space (k-Space) by XRD diffraction technique if you take Fourier transform of that it will give you bravais lattice. this bravais lattice will give you the information about crystal structure.
_____
https://www.researchgate.net/post/Formula-for-calculating-crystallite-size-and-lattice-strain-using-XRD-data
https://www.sciencedirect.com/topics/materials-science/x-ray-diffraction
Agree with R. B. Neder answer. However, try by measuring the EPD and FWHM
Dear Iqbal,
Yes, you can calculate the defects (i.e., dislocation density) using the XRD plot.
The Williamson - Hall method using XRD patterns can be utilized to calculate the microstrain (ε) and crystallite size (D) that result in broadening of the diffraction peaks in the XRD patterns.
The following steps (including formulas and explanation) can be seen in the attached Journal of Alloys and Compounds paper.
Link: https://doi.org/10.1016/j.jallcom.2020.157521
In addition to this, further using Williamson and Smallman method, you can determine the dislocation density in the material.
All the best!
- Badges
- Science topic
- Similar topics
- Physical Sciences
- Atomic, Molecular and Optical Physics
- Atoms