Note that elemental potentials taken from alloy descriptions may not work well for the pure species. This is particularly true if the elements were fit for compounds instead of being optimized separately. As with all interatomic potentials, please check to make sure that the performance is adequate for your problem.
Ceria-Oxygen (Ce-O) SystemBroqvist, P., J. Kullgren, M. J. Wolf, A. C. T. van Duin, and K. Hermansson (2015), ReaxFF Force-Field for Ceria Bulk, Surfaces, and Nanoparticles, The Journal of Physical Chemistry C, 119(24), 13598-13609. DOI: 10.1021/acs.jpcc.5b01597
Notes: This file was sent by J. Kullgren (Uppsala University) on 19 December 2016 and posted with his permission.
J. Kullgren included the following notes:
The parameters have been tested for static calculations of CeO2 and partially reduced CeO(2-x) using the LAMMPS code with the fortran implementation of reaxFF. For energy comparisons, use the in-cell approach (see the paper) when calculating reaction energies.
Note to the users:
After publication we have made further use of the published ceria parameters and noticed an additional (false) local minimum occurring for partially reduced ceria at a short Ce-O distance (approx. 1.89 Angstrom). This may (for example) have consequences for dynamic simulations at moderate temperatures. Our attempts to heal this deficiency have so far destroyed the good performance regarding the ordering of the surface vacancy energies on the (111) surface. In relevant cases, we advice our users to analyse the bond distances from the simulations.
Date created: October 5, 2010 | Last updated: August 23, 2017