Calculation update! New properties have been added to the website for dislocation monopole core structures, dynamic relaxes of both crystal and liquid phases, and melting temperatures! Currently, the results for these properties predominately focus on EAM-style potentials, but the results will be updated for other potentials as the associated calculations finish. Feel free to give us feedback on the new properties so we can improve their representations as needed.
Warning! 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.
Citation: H. Gao, A. Otero-de-la-Roza, S.M. Aouadi, E.R. Johnson, and A. Martini (2013), "An empirical model for silver tantalate", Modelling and Simulation in Materials Science and Engineering21(5), 055002. DOI: 10.1088/0965-0393/21/5/055002.
Abstract: A set of parameters for the modified embedded atom method (MEAM) potential was developed to describe the perovskite silver tantalate (AgTaO3). First, MEAM parameters for AgO and TaO were determined based on the structural and elastic properties of the materials in a B1 reference structure predicted by density-functional theory (DFT). Then, using the fitted binary parameters, additional potential parameters were adjusted to enable the empirical potential to reproduce DFT-predicted lattice structure, elastic constants, cohesive energy and equation of state for the ternary AgTaO3. Finally, thermal expansion was predicted by a molecular dynamics (MD) simulation using the newly developed potential and compared directly to experimental values. The agreement with known experimental data for AgTaO3 is satisfactory, and confirms that the new empirical model is a good starting point for further MD studies.
See Computed Properties 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. File(s):