Potentials: AlO

Summary table

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

Details

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.

Reference

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

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potfit: al2o3.potfit.pot

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