Calculation of phase diagrams in the multithermal-multibaric ensemble

Pablo Piaggi and Michele Parrinello

J. Chem. Phys. 150, 244119 (2019)

This repository contains the input files to reproduce the results of the paper mentioned above. The results are divided into two zip files Al.zip and Na.zip for simulations of aluminum and sodium, respectively. Inside each folder there is an example for the calculation of free energies at constant T and P, and the input files and results for the multithermal-multibaric simulations.

The contents of the zip files are:

• Al.zip

  • 01_References: References at constant temperature and pressure
  • 02_FCC: Multithermal-multibaric simulation of the liquid-fcc transition
  • 03_BCC: Multithermal-multibaric simulation of the liquid-bcc transition
  • Analysis.ipynb: Jupyter notebook describing the analysis of the results for aluminum

• Na.zip

  • 01_Distributions: Distributions of the order parameter
  • 02_References: References at constant temperature and pressure
  • 03_MultithermalMultibaric: Multithermal-multibaric simulation of the liquid-bcc transition
  • Analysis.ipynb: Jupyter notebook describing the analysis of the results for sodium