potfit wiki

open source force-matching

User Tools

Site Tools


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


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).


potfit: al2o3.potfit.pot

IMD format: al2o3.imd.bz2

potentials/alo.txt · Last modified: 2018/09/17 00:25 by