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.
Revised: July 26, 2011 |
Published: May 1, 2011
Citation
Li Y., R. Chen, S. Peng, X. Long, Z. Wu, F. Gao, and X. Zu. 2011.First-principles study of He point-defects in HCP rare-earth metals.Science China. Physics, Mechanics & Astronomy 54, no. 5:827-830.PNNL-SA-81117.doi:10.1007/s11433-011-4310-4