Data for: Energy conservation and pressure relaxation in an extended two-temperature model for copper with an electron temperature-dependent interaction potential

This data set includes MD data that was used for the paper "Energy conservation and pressure relaxation in an extended two-temperature model for copper with an electron temperature-dependent interaction potential". <br> <br>

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

ANATE_200ps.zip:
<ul>
<li>MD data of a 200 ps simulation using an electron temperature-dependent potential and energy conservation
</ul>

ANATE_5ps.zip:
<ul>
<li>MD data of a 5 ps simulation using an electron temperature-dependent potential and energy conservation
</ul>

ANAT_200ps.zip:
<ul>
<li>MD data of a 200 ps simulation using an electron temperature-dependent potential
</ul>

ANAT_5ps.zip:
<ul>
<li>MD data of a 5 ps simulation using an electron temperature-dependent potential
</ul>

ANA_200ps.zip:
<ul>
<li>MD data of a 200 ps simulation using an electron temperature-independent potential
</ul>

ANA_5ps.zip:
<ul>
<li>MD data of a 5 ps simulation using an electron temperature-independent potential
</ul>

ANA_ELECPRESS_200ps.zip:
<ul>
<li>MD data of a 200 ps simulation using an electron temperature-independent potential with additional blast force
</ul>

ANA_ELECPRESS_5ps.zip:
<ul>
<li>MD data of a 5 ps simulation using an electron temperature-independent potential with additional blast force
</ul>

Blast_force.zip:
<ul>
<li>MD data for the demonstration of FD cell boundary treatment
<li>EOS: Equation of state tables required for the simulations
<li>FD_5: Source code (src) and three sets of simulations
<ul>
<li>ANART_5: Electron temperature-independent potential
<li>ANART_5_elecpress: Electron temperature-independent potential with blast force
<li>ANAT_5: Electron temperature-dependent potential
</ul>
</ul>

Energy_conservation.zip:
<ul>
<li>MD data for the energy conservation algorithm
<ul>
<li>EOS: Equation of state tables required for the simulations
<li>Energy_liquid: Total energy of a completely disordered structure at a large range of densities and electron temperatures
<ul>
<li>dens_[density_counter], [density_counter] from 0 to 99
<ul>
<li>TC_[TC], electron temperature [TC] in eV
</ul>
</ul>
<li>Potentials: Everything needed to create a tabulated potential at a specified electron temperature
<li>TC_[TC], electron temperature [TC] in eV
<ul>
<li>config_[config_counter], [config_counter] from 0 to 10
<li>potfit: Temporary folder for the potential creation using potfit
</ul>
</ul>
</ul>

LOP.zip:
<ul>
<li>MD data and analysis scripts for the local order parameter.
<ul>
<li>plot_order_parameter.py: Post-processing script for the calculation of the local order parameter based on the 12 closest atoms
<li>plot_order_parameter_IMD.py: Plot script of the local order parameter as calculated and written by IMD
<li>plot_order_parameter_IMD_0.py: Plot script of the initial local order parameter
</ul>
</ul>

Parameters.zip:
<ul>
<li>Scripts and data for the equation of state tables used in all simulations
<ul>
<li>*.out: Collection of data of ideal Cu structures at various electron temperatures and densities
<li>*.dat: Equation of state data by Lin et al. (2008)
<li>*.py scripts that create the equation of states tables
</ul>
</ul>

plot_temperature_within_skin_depth_ANA_vs_ANATE.py:
<ul>
<li>Script for the electron/lattice temperature comparison of 5 ps simulations with an electron temperature-independent potentials and an electron temperature-dependent potential with energy conservation
</ul>

Sample_preparation.zip:
<ul>
<li>MD data for the creation of a well-equlibrated sample
<ul>
<li>EOS: Equation of state tables required for the simulations
<li>NVE_surface, NpT_bulk, NpT_surface: Various stages during the sample preparation
<li>create_structures: Script used to create ideal structures
<li>param_files: Parameter files for the various states of the sample preparation
</ul>
</ul>

Te.pdf:
<ul>
<li>Electron/lattice temperature comparison of 5 ps simulations with an electron temperature-independent potentials and an electron temperature-dependent potential with energy conservation
</ul>

Te.png:
<ul>
<li>Electron/lattice temperature comparison of 5 ps simulations with an electron temperature-independent potentials and an electron temperature-dependent potential with energy conservation
</ul>