LAMMPS SMTBQ potential for the Ti-O system developed by Salles et al. (2016) v000

Ronald E. Miller
A tight-binding variable-charge model aimed at performing large-scale realistic simulations of bulk, surfaces and interfaces of aluminum oxides have been developed. This model is based on the charge equilibration (QEq) method and explicitly takes into account the mixed iono–covalent character of the metal–oxygen bond by means of a tight-binding analytical approach in the second-moment approximation of the electronic structure. The parameters of the model were optimized to reproduce structural and energetic properties of the a-Al2O3...
This data repository is not currently reporting usage information. For information on how your repository can submit usage information, please see our documentation.