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.
Silver Tantalate (AgTaO3)H. Gao, A. Otero-de-la-Roza, S.M. Aouadi, E.R. Johnson, and A. Martini, "An empirical model for silver tantalate." Modelling Simul. Mater. Sci. Eng. 21, 055002 (2013). DOI: 10.1088/0965-0393/21/5/055002
Notes: These files were sent by Dr. Ashlie Martini (Univ. California Merced) and approved for distribution on 6 Jul. 2013. The file AgTaO3_40atoms.dat contains atomic coordinates for the 40-atom cell described in the paper. A sample LAMMPS input script to calculate the cohesive energy of that configuration is in in.AgTaO3. This potential was tested on the following versions of LAMMPS: 5Mar12, 12Apr12, 19May12, 4Jul12, 28Oct12, 21Feb13, 5Jun13, 13Jun13, 17Jun13.
Format: MEAM parameters
New! Computed Properties: 2013--Gao-H--AgTaO3
Date created: October 5, 2010 | Last updated: November 13, 2017