First-principles study of He point-defects in HCP rare-earth metals

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 substitu- tional He atom in all hcp rare-earth metals cons...

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Bibliographic Details
Published in:Science China. Physics, mechanics & astronomy mechanics & astronomy, 2011-05, Vol.54 (5), p.827-830
Main Authors: Yang, Li, Chen, RuCheng, Peng, ShuMing, Long, XingGui, Wu, ZhongCheng, Gao, Fei, Zu, XiaoTao
Format: Article
Language:English
Subjects:
Astronomy
Classical and Continuum Physics
Close packed lattices
Defects
Density functional theory
Dysprosium
Erbium
FCC metals
First principles
Free energy
Gadolinium
HCP
Heat of formation
Hexagonal cells
Interstitials
Nuclear power generation
Observations and Techniques
Physics
Physics and Astronomy
Point defects
Rare earth elements
Rare earth metals
Research Paper
Yttrium
四面体间隙
密度泛函理论
点缺陷
稀土金属
第一原理
第一性原理
路用性能
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Summary: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 substitu- tional 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.
ISSN:1674-7348
1869-1927
DOI:10.1007/s11433-011-4310-4