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Ab initio molecular dynamics simulation of binary Ni62.5Nb37.5 bulk metallic glass: validation of the cluster-plus-glue-atom model

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Abstract

We have performed ab initio molecular dynamics simulation of Ni62.5Nb37.5 alloy at descending temperatures (from 1800 to 300 K) and discussed the evolution of short-range order with temperature. The pair-correlation functions, coordination numbers, and chemical compositions of the most abundant local clusters have been analyzed. We found that icosahedral short-range order exists in the liquid, undercooled, and amorphous states, and it becomes dominant in the amorphous states. Moreover, we demonstrated the existence of Ni-centered Ni7Nb6 icosahedral clusters as the major local structural unit in the Ni62.5Nb37.5 amorphous alloy. This finding agrees well with our previous “cluster-plus-glue-atom” model for the Ni–Nb bulk metallic glasses. The positions of the first peaks of Ni–Nb pair correlation functions are lower than the sum of the metallic radii of Ni and Nb, suggesting enhanced chemical bonding between Ni and Nb atoms in Ni62.5Nb37.5 alloy. Analysis of electronic structures further revealed that the Nb-to-Ni charge transfer is responsible for the enhanced Ni–Nb bonding.

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Acknowledgements

The study was financially supported by the National Natural Science Foundation of China (Nos. 51171035, 50901012, 11174044, 51131002, and 41174071).

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Authors and Affiliations

  1. Key Laboratory of Materials Modification by Laser, Ion and Electron Beams, Dalian University of Technology, Dalian, 116024, China

    Hua Tian, Chong Zhang, Jijun Zhao & Chuang Dong

  2. School of Materials Science and Engineering, Dalian University of Technology, Dalian, 116024, China

    Hua Tian, Chong Zhang, Chuang Dong & Bin Wen

  3. College of Advanced Science and Technology, Dalian University of Technology, Dalian, 116024, China

    Hua Tian, Chong Zhang & Jijun Zhao

  4. State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao, 066004, China

    Bin Wen

  5. Institute of Earthquake Science, China Earthquake Administration, Beijing, 100036, China

    Hong Liu

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  1. Hua Tian
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  2. Hong Liu
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  3. Chong Zhang
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  4. Jijun Zhao
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  5. Chuang Dong
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Correspondence to Jijun Zhao.

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Tian, H., Liu, H., Zhang, C. et al. Ab initio molecular dynamics simulation of binary Ni62.5Nb37.5 bulk metallic glass: validation of the cluster-plus-glue-atom model. J Mater Sci 47, 7628–7634 (2012). https://doi.org/10.1007/s10853-012-6306-5

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  • DOI: https://doi.org/10.1007/s10853-012-6306-5

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