Molecular dynamics simulation of single crystal copper with silver impurities.

Abstract

Through molecular dynamics simulations we have investigated the behavior of a single crystal copper dopped with silver impurities (0.1, 0.2 and 0.4 at % Ag) ranged at different temperatures (0.1, 100 and 300 K) under the action the stress tensor . The stress tensor is applied along of the surface in the crystallographic plane(100). Silver atoms are placed randomly on the copper, by replacing. The simulation shows thermodynamic stability properties and altering the sample fractures the crystal structure of this .

Molecular dynamics, impurities, defect of crystal, nanowires of copper.

Introduction

During the last decade the smaller electronic devices has grown in importance in the market, building nanowires with different metal elements . Increasingly materials with good mechanical properties and electrical conductivity are required(Postma 2005), these studies are necessary to understand the behavior of these in different applications having. Usually the crystal structure of materials are not free of defects , with which one can produce vacancies, dislocations, or impurities in the elements , altering this properties(Rajgarhia 2009)(Rajgarhia 2010)(Amigo 2014). Copper is one of them, for be a ductile and malleable material having a high conductivity but when combined with a crystal of silver with higher conductivity than copper and less hard than this, You will see as influences of these types of defects on the mechanical properties of the material using computational simulation.
Molecular dynamics (MD) is a well-known simulation tool to study materials. This allow us to predict the time evolution of a system u