<i>Ab initio</i> simulation of field evaporation

A simulation approach of field evaporation is presented. The model combines classical electrostatics with molecular dynamics simulations. Unlike previous atomic-level approaches, our method does not rely on an criterion based thermal activation theory, instead, electric-field-induced forces atoms are explicitly calculated and added to the interatomic forces. Atoms then simply move according laws ``evaporated'' when external force overcomes bonding. This thus makes no ad hoc assumptions concerning fields criteria, which fully physics-based ``ab initio'' apart from potential. As proof principle, we perform simulations determine material dependent critical voltages allow assessing corresponding steady-state tip shapes in different metals. We also extract elemental metals sublimation energies a high entropy alloy have more direct comparison tabulated values. In contrast show that able successfully reproduce enhanced zone lines observed experimental desorption patterns. demonstrate need for careful selection potential by comparative study example Cu-Ni alloys.