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: Conference article

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

Huella dactilar

evaporation
degradation
electric fields
simulation
atoms
tomography
chemistry
dipoles
density functional theory
probes

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Citar esto

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abstract = "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.",
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Modeling field evaporation degradation of metallic surfaces by first principles calculations : A case study for Al, Au, Ag, and Pd. / Carrasco, Teresita; Peralta, Joaquin; Loyola, Claudia; Broderick, Scott R.

En: Journal of Physics: Conference Series, Vol. 1043, N.º 1, 012039, 25.06.2018.

Resultado de la investigación: Conference article

TY - JOUR

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AU - Peralta, Joaquin

AU - Loyola, Claudia

AU - Broderick, Scott R.

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