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).
The core functions are implemented as a Python library in the
Energy and frequency data from density functional theory (DFT) calculations is stored in ASE databases in JSON format in the
Scripts in the
scriptsfolder can be used to explore the model:
scripts/plots.pygenerates all the plots in the academic paper from the .json data files.
frequency_table.pywrites a summary table of all the frequency data to standard output.
scripts/gen_sulfur_db.pyis 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)
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
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
Use at your own risk. This work is licensed under the GNU Public License, version 3.