Estudo das propriedades mecânicas de sistemas nanoestruturados sob um teste de tensão uniaxial

Abstract

With the use of techniques of Molecular Dynamics we simulate the behavior of metallic grains under tension-deformation tests. We simulate this test for atoms of Gold or Nickel varying the crystallographics directions of stress and directions. The atoms of each species if interact by the potential tight-binding:FORMULA DISPONÍVEL NO TEXTO COMPLETO/FORMULA AVAILABLE IN FULL TEXTTo above determine the parameters defined in the potential, in function of the number of neighbors, we approximately simulate a system with 300 particles with periodic boundary conditions to the one temperature of 0K. These coefficients then are determined calculating the elastic constants C11, C12, C44 and the energy of cohesion of the system. We compare, then, these values, with the experimental values. In our work we will make a study of some mechanical properties of metallic nanowires submitted to a tension test and deformation. For the analysis of these properties, we follow criteria used in macroscopic systems and made a comparison with our microscopical results. Function g (r) is calculated to assist in the structural information of the system.