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Size and temperature dependent stability and phase transformation in single-crystal zirconium nanowire

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Abstract

A novel size dependent FCC (face-centered-cubic) → HCP (hexagonally-closed-pack) phase transformation and stability of an initial FCC zirconium nanowire are studied. FCC zirconium nanowires with cross-sectional dimensions <20 Å are found unstable in nature, and they undergo a FCC → HCP phase transformation, which is driven by tensile surface stress induced high internal compressive stresses. FCC nanowire with cross-sectional dimensions >20 Å, in which surface stresses are not enough to drive the phase transformation, show meta-stability. In such a case, an external kinetic energy in the form of thermal heating is required to overcome the energy barrier and achieve FCC → HCP phase transformation. The FCC-HCP transition pathway is also studied using Nudged Elastic Band (NEB) method, to further confirm the size dependent stability/metastability of Zr nanowires. We also show size dependent critical temperature, which is required for complete phase transformation of a metastable-FCC nanowire.

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  1. Vijay Kumar Sutrakar

    Present address: Aeronautical Development Agency, Ministry of Defence, Vimanapura Post, PB No: 1718, Bangalore, 560017, India

Authors and Affiliations

  1. Aeronautical Development Establishment, Defence Research and Development Organization, New Thipasandara Post, Bangalore, 560075, India

    Vijay Kumar Sutrakar

  2. Department of Aerospace Engineering, Indian Institute of Science, Bangalore, 560012, India

    Vijay Kumar Sutrakar & D. Roy Mahapatra

Authors
  1. Vijay Kumar Sutrakar
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  2. D. Roy Mahapatra
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Correspondence to Vijay Kumar Sutrakar.

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Sutrakar, V.K., Roy Mahapatra, D. Size and temperature dependent stability and phase transformation in single-crystal zirconium nanowire. J Nanopart Res 13, 5335–5346 (2011). https://doi.org/10.1007/s11051-011-0519-4

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  • DOI: https://doi.org/10.1007/s11051-011-0519-4

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