| Potential name | Al2O3 |
|---|---|
| Format | analytic |
| Interaction | dipole |
| Elements | Al, O |
| Reference | http://link.aip.org/link/doi/10.1063/1.3685900 |
| Fitted for | Crystalline $\alpha$-alumina |
This potential has been fitted for strained structures at zero Kelvin, structures with free surfaces at zero Kelvin and equilibrated snapshots of the ideal crystal between zero and 2000 Kelvin.
Notably, this potential can be used for crack propagation simulations.
S. Hocker, P. Beck, S. Schmauder, J. Roth, and H.-R. Trebin
Simulation of crack propagation in alumina with ab initio based polarizable force field
J. Chem. Phys 136, 084707 (2012).
Abstract
potfit: al2o3.potfit.pot
IMD format: al2o3.imd.bz2