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: X. Duan, F. Xie, X. Guo, Z. Liu, J. Yang, X. Liu, and B. Shan (2019), "Development of a pair potential for Ta-He system", Computational Materials Science156, 268-272. DOI: 10.1016/j.commatsci.2018.09.057.
Abstract: A pair potential for Ta-He system was developed by fitting to the results obtained from ab initio calculations. The potential model proposed by Juslin and Nordlund was employed to describe the Ta-He interaction. The formation energies of single He atom at different sites were utilized as the fitting targets. Particle swarm optimization scheme was adopted to determine the parameters. The newly developed potential could reproduce the formation energies of single He defects very well. Besides, the binding energies of an additional interstitial He atom to an existing Hen−1V and Hen clusters, and the migration energies of interstitial He atom and HeV2 cluster were studied. They were found to be in good agreement with available ab initio results.
See Computed Properties Notes: The table files were sent by Xianbao Duan (Huazhong Univ. of Sci. and Tech) on 18 June 2020 and posted with his permission. The example.lammps.in file gives an example of the LAMMPS pair_style and pair_coeff lines that can be used. A copy of Ta_Zhou04.eam.alloy from 2004--Zhou-X-W--Ta--LAMMPS--ipr2 is included here for completeness. File(s):