An ab initio-based Er–He interatomic potential in hcp Er

Journal Article · Mon Sep 01 04:00:00 EDT 2014 · Modelling and Simulation in Materials Science and Engineering, 22(6):065009

DOI:https://doi.org/10.1088/0965-0393/22/6/065009· OSTI ID:1172463

Yang, Li; ye, Yeting; Fan, K. M.; Shen, Huahai; Peng, Shuming; Long, XG; Zhou, X. S.; Zu, Xiaotao; Gao, Fei

We have developed an empirical erbium-helium (Er-He) potential by fitting to the results calculated from 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 (Hen) 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 600 K in hcp Er crystal, which may be due to the anisotropic migration behavior of He interstitials.

• Research Organization: Pacific Northwest National Laboratory (PNNL), Richland, WA (US)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 1172463
• Report Number(s): PNNL-SA-105074; AT6020100
• Journal Information: Modelling and Simulation in Materials Science and Engineering, 22(6):065009, Journal Name: Modelling and Simulation in Materials Science and Engineering, 22(6):065009
• Country of Publication: United States
• Language: English

Related Subjects

Potential
ab initio calculations
hcp-Er
helium