High temperature study of flat reconstructed Au(100) and its vicinals

The (100) reconstructed surface of gold undergoes a triangular-to-disordered first-order transition at T-c=1170 K. Our aim is to obtain a better understanding of the microscopic mechanism of this deconstruction, and to investigate the role played by steps on vicinals of Au(100), using classical molecular dynamics and glue potential. We find that the lateral surface density increases with increasing temperature and that the transition takes place due to loss of long-range coherence of locally triangularly ordered domains. Simulation problems arise due to the change of surface density, which fits badly with the particle conserving algorithm. When steps are added to help solve this problem, an interesting interplay is found between steps and reconstruction.