Ab Initio Simulations of Alloy Surfaces

Electric fields effects when applied to metal and alloy surfaces are crucial in understanding the behaviour of the material in corrosion and also characterization routines such as atom probe and field ion microscope. The application of high electric field often causes charge redistribution on materials surfaces. Such effects are only sufficiently described when simulated through an ab initio theory such as Density Functional Theory (DFT). Field evaporation behaviour of pure metals and alloys was evaluated. The high electric fields are applied by a Generalized dipole correction method implemented in S/PHI/nX, a DFT framework. In this project we developed routines to simulate field evaporation and field ionization behaviour on non trivial high Miller index surfaces, as seen in reality, from DFT.