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

  • Vijay Kumar Sutrakar
  • D. Roy Mahapatra
Research Paper

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.

Keywords

Molecular dynamics Phase transformations Nanowire Zirconium Nanostructured materials Stability Modeling and simulation 

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Copyright information

© Springer Science+Business Media B.V. 2011

Authors and Affiliations

  1. 1.Aeronautical Development Establishment, Defence Research and Development OrganizationBangaloreIndia
  2. 2.Department of Aerospace EngineeringIndian Institute of ScienceBangaloreIndia
  3. 3.Aeronautical Development Agency, Ministry of DefenceBangaloreIndia

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