README.md

complex_refractive_index_generator

Repository to genereate text files with the complex refractive index of different compounds, elements...

The refractive index is complex in the case of X-rays, it is defined as:

$$n = 1 - \delta + i\beta$$

This repository calculates the $\delta$ and $\beta$ values for each energy using the atomic form factors and the mass attenuation coefficient using the following equations:

$$\delta = \frac{\rho N_{A}\lambda^2r_{e}}{M_{a}2\pi}f_{1}$$

$$\beta = \frac{\mu\cdot\lambda}{4\pi}$$

The data inside form_factors folder have been obtained from NIST database.

• generate_delta_beta is used to generate the complex refractive index of the elements which atomic form factors are inside the form_factors folder.
• compound_by_chemical_formula enables to calculate the complex refractive index components of a compound using the chemical formula and the density as input.
• compound_by_weight enables to calculate the complex refractive index components of a compound using the weight by mass of the components and the density as input.

The output of all scripts is a text file inside complex_refractive_index with the name of the element or compound. The first column of the file is the energy in keV, the second column is the $\delta$ parameter of the refractive index and the third column is the $\beta$ value.

How to run

Type in the terminal

python3 generate_delta_beta.py

Or:

python3 compound_by_chemical_formula.py

Or:

python3 compound_by_weight.py

Depending on which script you want to run. generate_delta_beta.py and compound_by_chemical_formula.py scripts needs to rewrite parameters like the compound name, the density of the compound or the element composition (see the final lines of each script).