Trapping of helium atom by vacancy in tungsten: a density functional theory study

Ningning Zhang, Yujuan Zhang (), Yu Yang, Ping Zhang, Ziyu Hu and Changchun Ge
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Ningning Zhang: Institute of Nuclear Materials, School of Materials Science and Engineering, University of Science and Technology Beijing (USTB)
Yujuan Zhang: Institute of Nuclear Materials, School of Materials Science and Engineering, University of Science and Technology Beijing (USTB)
Yu Yang: LCP, Institute of Applied Physics and Computational Mathematics
Ping Zhang: LCP, Institute of Applied Physics and Computational Mathematics
Ziyu Hu: Beijing Computational Science Research Center
Changchun Ge: Institute of Nuclear Materials, School of Materials Science and Engineering, University of Science and Technology Beijing (USTB)

The European Physical Journal B: Condensed Matter and Complex Systems, 2017, vol. 90, issue 5, 1-5

Abstract: Abstract The interaction between helium (He) atom and vacancy defect in tungsten (W) has been investigated by using first-principles simulations. We have obtained that the most stable site for He in tungsten is the substitutional position because He can keep its own electronic structure at this position. In the studied tungsten system, vacancy can act as a trapping center for surrounding He atom with negative trapping energy. The migration behaviors of He atom at tetrahedral interstitial site in W, which can be trapped by vacancy but the final position is almost unchanged comparing with its initial position through structural relaxation, have been predicted and discussed. It is also found that single He atom prefers to go through an octahedral site rather than through a direct path to the vacancy, and the stronger the interaction between He atom and vacancy is, the lower the migration barrier will be.

Keywords: Solid; State; and; Materials (search for similar items in EconPapers)
Date: 2017
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DOI: 10.1140/epjb/e2017-80056-1

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