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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 Science, 156, 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.

LAMMPS pair_style hybrid table linear 1000 eam/alloy (2019--Duan-X--Ta-He--LAMMPS--ipr1)
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.
Date Created: October 5, 2010 | Last updated: June 09, 2022