Análise das propriedades física e estruturais de nanofios de ouro

Abstract

By using Molecular Dynamics techineques we simulate the behavior of metalic grains in the formation of nanowires. We vary their crystallographic directions in the following combinations: 110 - 100, 110 - 111 e 100 – 111. The atoms of each species interact by the FORMULA DISPONÍVEL NO TEXTO COMPLETO position of balance of atoms and, q, and ξ are parameters adjusted for each material. We analyze the formation of nanofios in function of the time, speed and cristalográfica direction. In our work we will make a statistical treatment of the molecular dynamics saw simulation computational of the NWs, but now with the “grains” (above and below) in different orientações and also for different speeds (0,01m/s; 0,02m/s; 0,03m/s; 0,04m/s; 0,05m/s), with this we will be able to verify if some preference in these configurations for wire formation exists as well as if it possesss some cristalográfica direction that “attracts” more atoms for its surface. To 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 conditions of contour 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.