| ATOMIC AND MOLECULAR PHYSICS |
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Ab initio Study of He Stability in hcp-Ti |
| DAI Yun-Ya1, YANG Li1**, PENG Shu-Ming2, LONG Xing-Gui2, GAO Fei3, ZU Xiao-Tao1
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1Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu 610054
2Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Mianyang 621900
3Pacific Northwest National Laboratory, PO Box 999, Richland, WA 99352, USA
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DAI Yun-Ya, YANG Li, PENG Shu-Ming et al 2010 Chin. Phys. Lett. 27 123102 |
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Abstract The stability of He in hcp-Ti is studied using the ab initio method based on the density functional theory. The results indicate that a single He atom prefers to occupy the tetrahedral site rather than the octahedral site. The interaction of He defects with Ti atoms is employed to explain the relative stabilities of He point defects in hcp-Ti. The relative stability of He defects in hcp-Ti is useful for He clustering and bubble nucleation in metal tritides, which provides the basis for development of improved atomistic models.
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| Keywords:
31.15.Es
61.72.Jj
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Received: 27 April 2010
Published: 23 November 2010
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| PACS: |
31.15.es
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(Applications of density-functional theory (e.g., to electronic structure and stability; defect formation; dielectric properties, susceptibilities; viscoelastic coefficients; Rydberg transition frequencies))
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61.72.jj
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(Interstitials)
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