Ab initio study of intrinsic, H and He point defects in hcp-Er

Journal Article · Mon Mar 01 04:00:00 EST 2010 · Journal of Applied Physics, 107(5):Article Number: 054903

DOI:https://doi.org/10.1063/1.3309834· OSTI ID:979493

Yang, Li; Peng, SM; Long, XG; Gao, Fei; Heinisch, Howard L; Kurtz, Richard J; Zu, Xiaotao T

Ab initio calculations based on density functional theory have been performed to determine the properties of self-interstitial atoms (SIAs), vacancies, and single H and He atoms in hcp-Er. The results show that the most stable configuration for an SIA is a basal octahedral (BO) configuration, while the octahedral (O), basal split (BS) and crowdion (C) interstitial configurations are less stable, followed by the split <0001> dumbbell and tetrahedral configurations. For both H and He defects, the formation energy of an interstitial atom is less than that of a substitutional atom in hcp-Er. Furthermore, the tetrahedral interstitial position is more stable than an octahedral position for both He and H interstitials. The hybridization of the He and H defects with Er atoms has been used to explain the relative stabilities of these defects in hcp-Er.

• Research Organization: Pacific Northwest National Laboratory (PNNL), Richland, WA (US)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 979493
• Report Number(s): PNNL-SA-70794; AT6020100
• Journal Information: Journal of Applied Physics, 107(5):Article Number: 054903, Journal Name: Journal of Applied Physics, 107(5):Article Number: 054903 Journal Issue: 5 Vol. 107; ISSN JAPIAU; ISSN 0021-8979
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
ATOMS
Ab initio calculations
CONFIGURATION
CROWDIONS
DEFECTS
FUNCTIONALS
HYBRIDIZATION
INTERSTITIALS
POINT DEFECTS
VACANCIES
hcp-Er
helium
hydrogen