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Structural stability of characteristic interface for NiTi/Nb Nanowire: First-Principle study

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Abstract

Compared with some other conventional interface models, the interface of NiTi(211)/Nb(220) in NiTiNb metal nanocomposite had been simulated and analyzed carefully. Results show that only several interface models, i.e., NiTi(100)/Nb(100)(Ni⃡Nb), NiTi(110)/Nb(110) and NiTi(211)/Nb(220), can be formed accordingly with their negative formation enthalpy. Therein the cohesive energy ΔE and Griffith rupture work W of NiTi(211)/Nb(220) interface model are the lowest among them. Density of states shows that there exists only one electronic bonding peak for NiTi(211)/Nb(220) interface model at -2.5 eV. Electron density difference of NiTi(211)/ Nb(220) shows that the Nb-Nb, Nb-Ti and Nb-Ni bonding characters seem like so peaceful as a fabric twisting every atom, which is different from conventional metallic bonding performance. Such appearance can be deduced that the metallic bonding between Nb-Nb, Nb-Ti and Nb-Ni in NiTi(211)/Nb(220) may be affected by its nanostructure called nanometer size effect. Thus, our findings open an avenue for detailed and comprehensive studies of nanocomposite.

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Authors and Affiliations

  1. National Defence Key Discipline Laboratory of Light Alloy Processing Science and Technology, Nanchang Hangkong University, Jiangxi, 330063, China

    G. F. Li, H. Z. Zheng & X. Y. Shu

  2. School of Material Science and Engineering, Hunan University, Hunan, 410082, China

    P. Peng

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  1. G. F. Li
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  2. H. Z. Zheng
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  3. X. Y. Shu
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  4. P. Peng
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Correspondence to G. F. Li.

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Li, G.F., Zheng, H.Z., Shu, X.Y. et al. Structural stability of characteristic interface for NiTi/Nb Nanowire: First-Principle study. Met. Mater. Int. 22, 69–74 (2016). https://doi.org/10.1007/s12540-015-5367-9

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  • DOI: https://doi.org/10.1007/s12540-015-5367-9

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