Example of application of N,R-fit approach to La L3-XANES of La-containing glasses

Published: 16 December 2024| Version 1 | DOI: 10.17632/x7k8k4yycp.1
Contributors:
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Description

**Main idea**: fit the experimental XANES spectra by a linear combination of theoretical spectra, calculated for a structure models of X-ray absorbing atom (i.e. La) surrounded by a varied number of neighbors (i.e. O). This can not by achieved by existed XANES fitting codes. The weights of linear combinations are distributed according to gauss (standard) low, so that mean and std values are varied instead of all weights. Approach allows to vary coordination number (N) in addition to the variation of interatomic distances (R). Referred as **N,R-fit**. **File list** for the example of application of N,R-fit approach to the La L3-XANES of La-containing glasses: - `exper.zip`: experimental La L3-XANES spectra; - `*.ipynb`: Jupyter notebooks and their html copies `*.html`: - 1_produce_db.*: code to perform the series of calculations of XANES spectra using FDMNES; Storing them as *.npy numpy cache file; - 2_fit_spectra.*: code to do actual fitting with variation of coordination numbers (N) and interatomic distances (R); - *.npy: numpy chache files containing the databases of La, Nd and Ta calculated spectra; - pdf_polyhedra_chains.py: module contains function to construct ideal n-vertex polyhedra. Required by `1_produce_db.ipynb`;

Files

Steps to reproduce

run notebooks in the order: 1_produce_db.ipynb, 2_fit_spectra.ipynb

Institutions

Uznyj federal'nyj universitet, Rossijskij himiko-tehnologiceskij universitet imeni D I Mendeleeva

Categories

Materials Science, Spectroscopy

Funding

Russian Science Foundation

22-12-00106

Licence