First-principles study of He point-defects in HCP rare-earth metals
Journal Article
·
· Science China. Physics, Mechanics & Astronomy, 54(5):827-830
He defect properties in Sc, Y, Gd, Tb, Dy, Ho, Er and Lu were studied using first-principles calculations based on density functional theory. The results indicate that the formation energy of an interstitial He atom is smaller than that of a substitutional He atom in all hcp rare-earth metals considered. Furthermore, the tetrahedral interstitial position is more favorable than an octahedral position for He defects. The results are compared with those from bcc and fcc metals.
- Research Organization:
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC05-76RL01830
- OSTI ID:
- 1020613
- Report Number(s):
- PNNL-SA-81117; 30472; AT6020100; TRN: US201116%%415
- Journal Information:
- Science China. Physics, Mechanics & Astronomy, 54(5):827-830, Vol. 54, Issue 5
- Country of Publication:
- United States
- Language:
- English
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