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

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.
Authors:
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Publication Date:
OSTI Identifier:
979493
Report Number(s):
PNNL-SA-70794
Journal ID: ISSN 0021-8979; JAPIAU; AT6020100; TRN: US201010%%719
DOE Contract Number:
AC05-76RL01830
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics, 107(5):Article Number: 054903; Journal Volume: 107; Journal Issue: 5
Research Org:
Pacific Northwest National Laboratory (PNNL), Richland, WA (US)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ATOMS; CONFIGURATION; CROWDIONS; DEFECTS; FUNCTIONALS; HYBRIDIZATION; INTERSTITIALS; POINT DEFECTS; VACANCIES Ab initio calculations; helium; hydrogen; hcp-Er