Journal of Nanoparticle Research

, Volume 13, Issue 12, pp 6907–6918 | Cite as

Designing copper–zirconium based nanowires for improving yield strength and plasticity by configuring surface atoms

Research Paper

Abstract

Epitaxial-Bain-Path and Uniaxial-Bain-Path studies reveal that a B2-CuZr nanowire with Zr atoms on the surface is energetically more stable compared to a B2-CuZr nanowire with Cu atoms on the surface. Nanowires of cross-sectional dimensions in the range of ~20–50 Å are considered. Such stability is also correlated with the initial state of stress in the nanowires. It is also demonstrated here that a more stable structure, i.e., B2-CuZr nanowire with Zr atoms at surface shows improved yield strength compared to B2-CuZr nanowire with Cu atoms at surface site, over range of temperature under both the tensile and the compressive loadings. Nearly 18% increase in the average yield strength under tensile loading and nearly 26% increase in the averaged yield strength under compressive loading are observed for nanowires with various cross-sectional dimensions and temperatures. It is also observed that the B2-CuZr nanowire with Cu atom at the surface site shows a decrease in failure/plastic strain with an increase in temperature. On the other hand, B2-CuZr nanowires with Zr at the surface site shows an improvement in failure/plastic strain, specially at higher temperature as compared to the B2-CuZr nanowires which are having Cu atoms at the surface site. Finally, a possible design methodology for an energetically stable nano-structure with improved thermo-mechanical properties via manipulating the surface atom configuration is proposed.

Keywords

Alloy design Brittleness and ductility Phase transformation Elastic properties Modeling and simulation Atomistic 

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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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