Research Paper

Journal of Nanoparticle Research

, Volume 13, Issue 12, pp 6907-6918

First online:

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

  • Vijay Kumar SutrakarAffiliated withAeronautical Development Establishment, Defence Research and Development OrganizationDepartment of Aerospace Engineering, Indian Institute of ScienceAeronautical Development Agency, Ministry of Defence Email author 
  • , D. Roy MahapatraAffiliated withDepartment of Aerospace Engineering, Indian Institute of Science

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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.


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