DOI: 10.18419/darus-5161
title: Data for: Development and validation of an electron temperature-dependent interaction potential for silicon and copper for the use in atomistic simulations of laser ablation

description: This data set includes DFT and MD data that was used for the paper "Development and validation of an electron temperature-dependent interaction potential for silicon and copper for the use in atomistic simulations of laser ablation". &lt;br&gt; &lt;br&gt;

In each folder, the respective data as well as analysis and visualization scripts written in Python are given. &lt;br&gt; &lt;br&gt;

Single_atom_energies.zip:
&lt;ul&gt;
 &lt;li&gt;DFT data for the determination of the energies of single atoms for the determination of the cohesive energies
&lt;/ul&gt;

Potential_development.zip:
&lt;ul&gt;
 &lt;li&gt;Cu_[TC] for electron temperature 10*[TC] in eV
 &lt;li&gt;DFT reference data (Production), resulting configuration files for use in potfit (all_configs_FE_cohesive), several validation methods (Validation)
 &lt;li&gt;potfit input files
&lt;/ul&gt;

Potential_fit.zip:
&lt;ul&gt;
 &lt;li&gt;Collection of the independent potfit parameters (potfit_parameters.dat) and scripts for the fit of the interpolated potentials
&lt;/ul&gt;

Elastic_constants.zip:
&lt;ul&gt;
 &lt;li&gt;Data for the determination of the elastic constants
 &lt;li&gt;Divided in DFT data and MD data, data for copper and data for silicon
 &lt;li&gt;TC_[TC] is folder of respective material at electron temperature 10*[TC] in eV
&lt;/ul&gt;

Free_energy_curves_pressures.zip:
&lt;ul&gt;
 &lt;li&gt;Data for the determination of the free energy curves
 &lt;li&gt;Divided in DFT data and MD data, data for copper and data for silicon
 &lt;li&gt;For DFT data: Cu_[TC] for copper and Si_[TC] for silicon, electron temperature 10*[TC] in eV
 &lt;li&gt;For MD data: TC_[TC], electron temperature [TC] in eV
&lt;/ul&gt;

Heat_capacity.zip:
&lt;ul&gt;
 &lt;li&gt;Data for the determination of the heat capacity
 &lt;li&gt;Divided in data for copper and data for silicon
 &lt;li&gt;For each material, there are five sets of data (Run_1, ...), each for different starting condition
 &lt;ul&gt;
 &lt;li&gt;TC_[TC], electron temperature [TC] in eV
 &lt;/ul&gt;
&lt;/ul&gt;

Melting_temperature.tar:
&lt;ul&gt;
 &lt;li&gt;Data for the determination of the melting temperature
 &lt;li&gt;Divided in data for copper and data for silicon
 &lt;li&gt;For each material, there are five sets of data (Run_1, ...), each for different starting condition
 &lt;ul&gt;
 &lt;li&gt;TC_[TC], electron temperature [TC] in eV
 &lt;/ul&gt;
&lt;/ul&gt;

Phonon_spectra.zip:
&lt;ul&gt;
 &lt;li&gt;Data for determination of the phonon spectra
 &lt;li&gt;Divided in DFT data and MD data, data for copper and data for silicon
 &lt;li&gt;For DFT data: Cu_[TC] for copper, Si_[TC] for silicon with electron temperature 10*[TC] in eV
 &lt;li&gt;For MD data (copper): TC_[TC] for electron temperature 10*[TC] in eV
 &lt;li&gt;For MD data (silicon): TC_[TC] for electron temperature [TC] in K
&lt;/ul&gt;

Pressure.zip:
&lt;ul&gt;
 &lt;li&gt;Data for determination of the pressures
 &lt;li&gt;Divided in DFT data and MD data
 &lt;li&gt;DFT: Data for the determination of the pressures from free energy curves (Expansion) and directly (Fixed)
 &lt;ul&gt;
 &lt;li&gt;Expansion: Cu_FCC_[TC] (copper) and Si_DIA_[TC] (silicon) for electron temperature 10*[TC] in eV
 &lt;li&gt;Fixed: Cu_[TC] (copper) and Si_[TC] (silicon) for electron temperature 10*[TC] in eV
 &lt;/ul&gt;
 &lt;li&gt;MD: Data of the pressures directly, Cu_[TC] (copper) and Si_[TC] (silicon) for electron temperature 10*[TC] in eV
&lt;/ul&gt;