A new Embedded Atom Method potential for atomic-scale modeling of metal-silicon systems

A new formulation of EAM potential is developed for the description of interatomic interactions in metal-silicon systems. The potential is based on reformulation of the Embedded Atom Method (EAM) potential for metals and Stillinger – Weber (SW) potential for silicon in a compatible functional form. The potential is parameterized for Au-Si system and tested by comparing the predicted energies and structural properties of representative Si-Au structures to the results of LDA calculations. First molecular dynamics simulations performed with the new potential for a Au monolayer island on the 2×1 reconstructed Si (001) surface showed formation of a silicide region at room temperature as observed experimentally and in earlier Modified EAM (MEAM) simulations. The preliminary results obtained with the new computationally-efficient EAM potential show considerable promise for investigation of metal – semiconductor interfacial phenomenon.