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

Sutrakar, Vijay Kumar and Mahapatra, Roy D (2011) Size and temperature dependent stability and phase transformation in single-crystal zirconium nanowire. In: Polymer Engineering & Science, 13 (10). pp. 5335-5346.

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Official URL: http://onlinelibrary.wiley.com/doi/10.1002/pen.219...


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 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 , 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.

Item Type: Journal Article
Publication: Polymer Engineering & Science
Publisher: Springer
Additional Information: Copyright of this article belongs to Springer.
Keywords: Molecular dynamics;Phase transformations;Nanowire;Zirconium; Nanostructured materials;Stability;Modeling and simulation
Department/Centre: Division of Mechanical Sciences > Chemical Engineering
Date Deposited: 17 Nov 2011 09:22
Last Modified: 17 Nov 2011 09:22
URI: http://eprints.iisc.ac.in/id/eprint/42083

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