| We performed atomistic modeling to study structural and mechanical properties of materials. We used density functional theory (DFT) for all the studies presented and constructed a method for quickly optimizing semi-empirical modified embedded atom method (MEAM) potentials.;In our first study, we show that the reconstruction model in the literature for GaSb(001) is not predicted to have the lowest surface reconstruction energy. A modification was proposed that improves the energy. The second study tries to validate a crystal structure for the phi Phase of Al-Mg-Zn. The third study deals with plain carbon steel, including some microalloying of Vanadium and vacancy assisted diffusion of Fe in Cementite(Fe3C). In the fourth study, we show a method for optimizing a MEAM potential. The code written is specific to hexagonal closed packed structures and was applied to a Magnesium potential. |
