Atomisticsimulationofsinglecrystalcoppernanowires.PDFVIP

Computational Materials Science 87 (2014) 76–82 Contents lists available at ScienceDirect Computational Materials Science journal homepage: www.elsevier .com/locate/commatsci Atomistic simulation of single crystal copper nanowires under tensile stress: Influence of silver impurities in the emission of dislocations N. Amigo a,⇑, G. Gutiérrez a, M. Ignat b a Grupo de NanoMateriales, Departamento de Física, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago, Chile b Departamento de Física y de Ingeniería Mecánica, Facultad de Ciencias Físicas y Matemáticas, Universidad de Chile, Santiago, Chile a r t i c l e i n f o a b s t r a c t Article history: The transition from elastic to plastic behaviour in single crystal copper nanowires under uniaxial tensile Received 26 September 2013 stress at different concentrations of silver (0.0–0.5 at.% Ag) and at different temperatures (0.1, 100, and Received in revised form 4 February 2014 300 K) using the molecular dynamics method is investigated. The tensile stress is applied along h100i Accepted 8 February 2014 crystallographic orientation and the silver atoms are placed randomly on the surface of the nanowire, Available online 26 February 2014 as substitutional point defect. The simulations indicate that silver atoms lower slightly the unstable stacking fault energy, making them act as sources of partial dislocation nucleation, due to the local strain Keywords: field they produce in the lat