Modeling field evaporation degradation of metallic surfaces by first principles calculations: A case study for Al, Au, Ag, and Pd
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Under the effects of an extreme electric field, the atoms on a metallic surface evaporate by breaking their bonds with the surface. In this work, we present the effects of a high electric field, by the use of computational simulations, for different metallic surface chemistries: Al, Au, Ag, and Pd. To model this bond breaking procedrure (i.e. field evaporation), we use density functional theory through the Quantum-Espresso (QE) simulation package, which incorporates the electric fields by adding a saw-like funcion into the Hamiltonian. This approach, known as dipole correction, was applied to all simulations as is implemented in the QE package. In this work, we calculate the evaporation field (Fe ) for all metallic species, which corresponds to the mean field at which atoms can break their bonds from the surface and evaporate. This result is compared with experimantal data from Atom Probe Tomography (APT) and computational data from prior simulations. © Published under licence by IOP Publishing Ltd.This work was supported by the Proyecto FONDECYT Iniciación 11130501. JP Also acknowledges partial support from Proyecto FONDECYT Regular 1140514 and Proyecto UAB-775. CL acknowledges support from Proyecto FONDECYT Iniciación 11150279, Proyecto PAI-79140025, and Proyecto DI-1350-16/R.