This notebook demonstrates the application of nonequilibrium techniques for the calculation of free energies of solids using molecular dynamics (MD) simulations. The methods implemented here are based on Frenkel-Ladd, and Reversible-scaling thermodynamic paths.
Calculations presented here are based on https://github.com/jan-janssen/pyiron-free-energy where classes for Frenkel-Ladd and Reversible Scaling are developed and tested within the pyiron package.
The main work introduced here is based on reproducing the results of "Nonequilibrium free-energy calculation of solids using LAMMPS" DOI:10.1016/j.commatsci.2015.10.050.
- Author: Eslam Saad Ibrahim
- Organisation:
- Max-Planck Institut für Eisenforchung
- Ruhr Universität Bochum, Germany
- Contact: [email protected] / [email protected]
https://mybinder.org/v2/gh/ibrsam/FreeEnergyNoneqT/HEAD
MIT License
Copyright (c) 2021 Eslam Ibrahim
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