HIGH-TEMPERATURE STUDY OF FLAT RECONSTRUCTED AU(100) AND ITS VICINALS

The (100) reconstructed surface of gold undergoes a triangular-to-diso rdered first-order transition at T-c=1170 K. Our aim is to obtain a be tter 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 th e lateral surface density increases with increasing temperature and th at the transition takes place due to loss of long-range coherence of l ocally triangularly ordered domains. Simulation problems arise due to the change of surface density, which fits badly with the particle cons erving algorithm. When steps are added to help solve this problem, an interesting interplay is found between steps and reconstruction.