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Development of a tight-binding model for Cu and its application to a Cu-heat-sink under irradiation

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Abstract

An environment-dependent tight-binding potential model for copper within the framework of quantum theory is developed. Our benchmark calculations indicate that this model has good performance in describing the elastic property, the stability and the vibrational property of bulk copper, as well as in handling the clusters, the surfaces and the defective Cu systems. By combining this model with molecular dynamics, we study how the evolution of structural defects arising from the irradiation of the energetic particles influences the mechanical and the thermal properties of the copper-heat-sinks in fusion reactors. Based on our simulations, the heat blockade in the irradiated Cu-heat-sinks is predicted. This finding is valuable for the development of wall materials in fusion reactors.

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Acknowledgements

This work is supported by the National Magnetic Confinement Fusion Science Program with No, of 2013GB107004, the National Science Foundation of China (Grant No. NSFC11275191 and NSFC11105140). The supercomputer centre of USTC is acknowledged for computational support.

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  1. Key Laboratory of Strongly-Coupled Quantum Matter Physics, Department of Physics and Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei, 230026, Anhui, People’s Republic of China

    Wenyi Ding, Haiyan He & Bicai Pan

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  1. Wenyi Ding
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  2. Haiyan He
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  3. Bicai Pan
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Correspondence to Bicai Pan.

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Ding, W., He, H. & Pan, B. Development of a tight-binding model for Cu and its application to a Cu-heat-sink under irradiation. J Mater Sci 50, 5684–5693 (2015). https://doi.org/10.1007/s10853-015-9097-7

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  • DOI: https://doi.org/10.1007/s10853-015-9097-7

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