Estudo estrutural de nanoporos metálicos pelo método de gradiente conjugado com potencial TB-SMA

Abstract

This work aims to develop a computer code for geometry optimization of metal clusters. For the optimization of the coordinates we used the nonlinear conjugate gradient method. To describe the interactions between atoms we used the tight-binding potential with the second moments approximations (TB-SMA). The studied structures were built on the fundamental crystallographic directions [1 0 0] [1 1 0] and [1 1 1]. In order to elucidate good optimized structures we used the radial distribution function calculations. An additional study of compression and stretching was performed for the non-optimized and optimized structures to verify the behavior of the stressstrain curves. The stress-strain curves have shown the threshold situation in which the structures survives without permanet deformations.