An ab initio-based Er-He interatomic potential in hcp Er
L Yang and YT Ye and KM Fan and HH Shen and SM Peng and XG Long and XS Zhou and XT Zu and F Gao, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 22, 065009 (2014).
We have developed an empirical erbium-helium (Er-He) potential by fitting to the results calculated from the ab initio method. Based on the electronic hybridization between Er and He atoms, an s-band model, along with a repulsive pair potential, has been derived to describe the Er-He interaction. The atomic configurations and the formation energies of single He defects, small He interstitial clusters (He-n) and He- vacancy (HenV) clusters obtained by ab initio calculations are used as the fitting database. The binding energies and relative stabilities of the HnVm clusters are studied by the present potential and compared with the ab initio calculations. The Er-He potential is also applied to study the migration of He in hcp Er at different temperatures, and He clustering is found to occur at 600K in hcp Er crystal, which may be due to the anisotropic migration behavior of He interstitials.
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