| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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Clustering and Dissolution of Small Helium Clusters in Bulk Tungsten |
| Chu-Bin Wan**, Su-Ye Yu, Xin Ju** |
Department of Physics, University of Science and Technology Beijing, Beijing 100083
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| Cite this article: |
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Chu-Bin Wan, Su-Ye Yu, Xin Ju 2018 Chin. Phys. Lett. 35 027102 |
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Abstract Density functional theory calculations are conducted to investigate the stability and interactions among small helium (He) clusters in bulk tungsten (W). The lowest energy structure of each cluster for sizes $n=1$ to 6 is determined. With the formation of He clusters, He defects form in bulk W. The thermodynamics of the clusters are investigated in the temperature range of 1000–2300 K using molecular dynamics. This study provides the information essential to understand small He cluster behavior in bulk W.
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Received: 17 November 2017
Published: 23 January 2018
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| PACS: |
71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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61.82.Bg
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(Metals and alloys)
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71.15.Pd
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(Molecular dynamics calculations (Car-Parrinello) and other numerical simulations)
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61.80.Lj
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(Atom and molecule irradiation effects)
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| Fund: Supported by the National Natural Science Foundation of China under Grant No 11605007, and the Funding from the China Scholarship Council under Grant No 201506465019. |
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