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".

In each folder, the respective data as well as analysis and visualization scripts written in Python are given.

Single_atom_energies.zip:

DFT data for the determination of the energies of single atoms for the determination of the cohesive energies

Potential_development.zip:

Cu_[TC] for electron temperature 10*[TC] in eV DFT reference data (Production), resulting configuration files for use in potfit (all_configs_FE_cohesive), several validation methods (Validation) potfit input files

Potential_fit.zip:

Collection of the independent potfit parameters (potfit_parameters.dat) and scripts for the fit of the interpolated potentials

Elastic_constants.zip

Data for the determination of the elastic constants Divided in DFT data and MD data, data for copper and data for silicon TC_[TC] is folder of respective material at electron temperature 10*[TC] in eV

Free_energy_curves_pressures.zip

Data for the determination of the free energy curves Divided in DFT data and MD data, data for copper and data for silicon For DFT data: Cu_[TC] for copper and Si_[TC] for silicon, electron temperature 10*[TC] in eV For MD data: TC_[TC], electron temperature [TC] in eV

Phonon_spectra.zip:

Data for determination of the phonon spectra Divided in DFT data and MD data, data for copper and data for silicon For DFT data: Cu_[TC] for copper, Si_[TC] for silicon with electron temperature 10[TC] in eV For MD data (copper): TC_[TC] for electron temperature 10[TC] in eV For MD data (silicon): TC_[TC] for electron temperature [TC] in K

Pressure.zip:

Data for determination of the pressures Divided in DFT data and MD data DFT: Data for the determination of the pressures from free energy curves (Expansion) and directly (Fixed)

  Expansion: Cu_FCC_[TC] (copper) and Si_DIA_[TC] (silicon) for electron temperature 10*[TC] in eV
  Fixed: Cu_[TC] (copper) and Si_[TC] (silicon) for electron temperature 10*[TC] in eV

MD: Data of the pressures directly, Cu_[TC] (copper) and Si_[TC] (silicon) for electron temperature 10*[TC] in eV