摘要
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.
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.
基金
supported by the National Natural Science Foundation of China (Grant No. 10976007)
the Fundamental Research Funds for the Central Universities (Grant No. ZYGX2009J040)
the Science and Tech-nology Foundation of China Academy of Engineering Physics (Grant No. 2009A0301015)
the US Department of Energy, Office of Fusion En-ergy Science (Grant No. DE-AC06-76RLO 1830)
