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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Veröffentlicht in:	Science China. Physics, Mechanics & Astronomy, 54(5):827-830 Mechanics & Astronomy, 54(5):827-830, 2011-05, Vol.54 (5), p.827-830
Hauptverfasser:	Yang, Li, Chen, RuCheng, Peng, ShuMing, Long, XingGui, Wu, ZhongCheng, Gao, Fei, Zu, XiaoTao
Format:	Artikel
Sprache:	eng
Schlagworte:	Astronomy ATOMS Classical and Continuum Physics Close packed lattices DEFECTS Density functional theory Dysprosium Environmental Molecular Sciences Laboratory Erbium FCC metals First principles Free energy FUNCTIONALS Gadolinium GEOSCIENCES HCP Heat of formation Hexagonal cells INTERSTITIALS MATERIALS SCIENCE 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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Zusammenfassung:	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