Modeling field evaporation degradation of metallic surfaces by first principles calculations: A case study for Al, Au, Ag, and Pd

Teresita Carrasco, Joaquin Peralta, Claudia Loyola, Scott R. Broderick

Resultado de la investigación: Contribución a una revistaArtículo de la conferencia

Resumen

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.

Idioma originalInglés
Número de artículo012039
PublicaciónJournal of Physics: Conference Series
Volumen1043
N.º1
DOI
EstadoPublicada - 25 jun 2018
Evento20th Chilean Physics Symposium - Santiago, Chile
Duración: 30 nov 20162 dic 2016

Áreas temáticas de ASJC Scopus

  • Física y astronomía (todo)

Huella Profundice en los temas de investigación de 'Modeling field evaporation degradation of metallic surfaces by first principles calculations: A case study for Al, Au, Ag, and Pd'. En conjunto forman una huella única.

  • Citar esto