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The key role of carbon in hydrogen solubility in copper

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Abstract

We investigate the effects of carbon (C) on hydrogen (H) solubility in copper (Cu) using a first-principles method. We show C can increase the solution energy of H in the bulk Cu originated from the charge density redistribution, which leads to a weak repulsion between H and C in Cu. On the contrary, we demonstrate the C-vacancy (C-V) complex can serve as a trapping centre of H, and one C-V complex can hold up to six H atoms. Moreover, it is found that C can effectively decrease the solution energy of a single H in the vacancy, 0.68 eV lower than that of H in the C-free vacancy, changing the solution process of H in the vacancy from endothermic to exothermic. This can be attributed to the strong bonding interaction between H and C in the vacancy. Based on analyzing the role of C in different metals, we propose that the effects of C on the H solubility in the vacancy mainly depend on the difference between the H-C interaction and the C-metal atom interaction. These indicate that C plays a key role in H trapping behavior in Cu.

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Authors and Affiliations

  1. Department of Physics, Beihang University, Beijing, 100191, P.R. China

    Hong-Bo Zhou & Wen-Li Yan

  2. Helmholtz-Zentrum Dresden-Rossendorf, P.O. Box 510119, 01314, Dresden, Germany

    Xin Ou

Authors
  1. Hong-Bo Zhou
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  2. Wen-Li Yan
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  3. Xin Ou
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Correspondence to Hong-Bo Zhou.

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Zhou, HB., Yan, WL. & Ou, X. The key role of carbon in hydrogen solubility in copper. Eur. Phys. J. B 87, 121 (2014). https://doi.org/10.1140/epjb/e2014-40909-7

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  • DOI: https://doi.org/10.1140/epjb/e2014-40909-7

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