Sulfur equilibrium models

Equilibrium modelling for sulfur vapours, with data from ab initio calculations. The data required for modelling is provided in JSON files under data/. Raw data from ab initio calculations is available with DOI:10.6084/m9.figshare.1566812.

The accompanying academic paper has accepted to Chemical Science and assigned the DOI:10.1039/C5SC03088A. Chemical Science is publishing the article with Open Acess; alternatively a pre-print is available (arXiv:1509.00722).

Usage

• The core functions are implemented as a Python library in the sulfur folder.

• Energy and frequency data from density functional theory (DFT) calculations is stored in ASE databases in JSON format in the data directory.

• Scripts in the scripts folder can be used to explore the model:

  • scripts/plots.py generates all the plots in the academic paper from the .json data files.
  • frequency_table.py writes a summary table of all the frequency data to standard output.
  • scripts/gen_sulfur_db.py is the script used to generate .json data files from the collected ab initio data (to be made available separately with DOI:10.6084/m9.figshare.1566812)

Requirements

• Python 2.7

• Atomic Simulation Environment (ASE). https://wiki.fysik.dtu.dk/ase/index.html

  • Tested with version 3.8.1
  • At the time of writing, the development version 3.9.x is not compatible due to problems with the JSON database features

Citations

• The accompanying paper: Jackson, A. J., Tiana, D. and Walsh, A., "A universal chemical potential for sulfur vapours", Chem. Sci. (2015)

• The data files data/S2.dat and data/S8.dat contain data from Chase, M. W. J. NIST-JANAF Thermochemical Tables, Fourth Edition. J. Phys. Chem. Ref. Data, Monogr. 9, 1-1951 (1998). They are also used in http://github.com/WMD-Bath/CZTS-model

License

Use at your own risk. This work is licensed under the GNU Public License, version 3.