DOI: 10.48436/yq4qb-mj837
title: Data for: "Toward quantitative low-energy ion scattering on CaSiO3 from comparison to multiple-scattering-resolved dynamical binary collision approximation simulations"

description: Contents of this data set

This repository contains the raw experimental and simulation data as well as the evaluation scripts to reproduce the figures published in "Toward quantitative low-energy ion scattering on CaSiO3 from comparison to multiple-scattering-resolved dynamical binary collision approximation simulations". Experimentally measured LEIS spectra from He ions scattered off CaSiO3 at various energies were fitted by a superposition of simulated partial spectra obtained from the IMINTDYN code. 

Raw data and simulations



Directories 240418 LEIS Xe Messungen and 240808 Calibration contain the raw experimental data from the ionTOF Qtac instrument at CEST in Wiener Neustadt. The former hosts data for Au, Si and CaSiO3 samples, while the latter contains data from an RBS calibration sample. All files in there are plain text. Files named *.properties.txt give the machine details used to obtain the spectra.

The directory 240610_a IMINTDYN contains the IMINTDYN simulations (both input and output) for samples of pure Au, Si and N, as well as wollastonite in its pristine form (CaSiO3) and in the sputter cleaning equilibrium (CaSiOx).

SDTrimSP_1_keV_Xe_Wo_dyn_no_ret_discretisation_parallel contains an SDTrimSP simulations of the sputter cleaning of CaSiO3 (both input and output), the results of which served as compositional input for the IMINTDYN simulations of the LEIS spectra. 


Fitting and analysis



All the evaluation and plotting routines were written for and run in python, version 3.10.12. The necessary libraries, including the used versions, are summarised in requirements.txt and can be installed via pip install -r requirements.txt.

functions.py provides useful functions for reading and handling the experimental and simulated spectra in the above directories. Its functions are called from within the following jupyter notebooks.

01_fitting.ipynb performs the fitting routines and saves the results (fit parameters, reports on fit statistics as well as graphical overviews of the fits) in the directories Fit_Results and Results_Overview. Some results are grouped in python dictionary objects. They are pickled and saved as binary *.pkl files, which need to be unpickled to be opened. Where necessary, this takes place in the following notebooks.

02_data_evaluation.ipynb reads in the results from 01_fitting.ipynb and performs statistical evaluations. The resulting plots are figures as presented in the manuscript and saved to the Plots directory. 

03_energy_calibration.ipynb compares simulated and experimental LEIS spectra peak positions for the calibration samples to verify that the detector is well calibrated. The result is Figure 7 from the Appendix to the paper. 

04_fitting_for_calibration.ipynb performs the same fitting routines as for the wollastonite sample, but for a Si sample as a validation. It results in Fig. 8 of the paper, showing the matrix effects for LEIS depending on the different matrices that the Si is embedded in. 


Plotting and figures



In addition to the above, PRB.mplstyle is a plain text file defining some parameters used by matplotlib to ensure a consistent style across all figures. 

PRB.mplstyle has set the property text.usetex:True. Therefore, text will be rendered using LaTeX in matplotlib, and some string make use of this and use LaTeX syntax. For this to work, a LaTeX distribution is necessary. Alternatively, change the line to text.usetex:False to resort to matplotlib's default text handling. 


Data is licensed under the CC BY license, while the MIT license applies to the software.