Research data supporting 'Phase behaviour of empirical potentials of titanium dioxide'
Repository URI
Repository DOI
Change log
Authors
Reinhardt, Aleks
Description
The archive includes:
- LAMMPS input files for the Matsui-Akaogi and Luan-Huynh-Zhou empirical potentials of TiO2;
- CIF structures of all polymorphs studied in the manuscript;
- results from free-energy calculations, including the data used in the manuscript's figures, as well as the underlying data used to generate them.
The data are described in more detail in the readme file included in the archive.
Version
Software / Usage instructions
The underlying simulation used LAMMPS to run molecular dynamics simulations within an overarching free-energy calculation. Several LAMMPS input files are included for verification.
Keywords
free-energy calculations, crystal structure, titanium dioxide, computer simulation, molecular dynamics
