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Atomistic modeling of metal surfaces under electric fields: direct coupling of electric fields to a molecular dynamics algorithm
The effect of electric fields on metal surfaces is fairly well studied, resulting in numerous analytical models developed to understand the mechanisms of ionization of surface atoms observed at very high electric fields, as well as the general behavior of a metal surface in this condition. However,...
Autores principales: | , , , |
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Lenguaje: | eng |
Publicado: |
2011
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Materias: | |
Acceso en línea: | http://cds.cern.ch/record/1354520 |
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author | Djurabekova, Flyura Parviainen, Stefan Pohjonen, Aarne Nordlund, Kai |
author_facet | Djurabekova, Flyura Parviainen, Stefan Pohjonen, Aarne Nordlund, Kai |
author_sort | Djurabekova, Flyura |
collection | CERN |
description | The effect of electric fields on metal surfaces is fairly well studied, resulting in numerous analytical models developed to understand the mechanisms of ionization of surface atoms observed at very high electric fields, as well as the general behavior of a metal surface in this condition. However, the derivation of analytical models does not include explicitly the structural properties of metals, missing the link between the instantaneous effects owing to the applied field and the consequent response observed in the metal surface as a result of an extended application of an electric field. In the present work, we have developed a concurrent electrodynamic–molecular dynamic model for the dynamical simulation of an electric-field effect and subsequent modification of a metal surface in the framework of an atomistic molecular dynamics (MD) approach. The partial charge induced on the surface atoms by the electric field is assessed by applying the classical Gauss law. The electric forces acting on the partially charged surface atoms (Lorentz and Coulomb) are then introduced in the MD algorithm to correct the atomic motion in response to the applied field. The enhancement factor at sharp features on the surface for the electric field and the assessment of atomic charges are discussed. The results obtained by the present model compare well with the experimental and density-functional theory results. |
id | cern-1354520 |
institution | Organización Europea para la Investigación Nuclear |
language | eng |
publishDate | 2011 |
record_format | invenio |
spelling | cern-13545202023-07-20T15:03:37Zhttp://cds.cern.ch/record/1354520engDjurabekova, FlyuraParviainen, StefanPohjonen, AarneNordlund, KaiAtomistic modeling of metal surfaces under electric fields: direct coupling of electric fields to a molecular dynamics algorithmAccelerators and Storage RingsThe effect of electric fields on metal surfaces is fairly well studied, resulting in numerous analytical models developed to understand the mechanisms of ionization of surface atoms observed at very high electric fields, as well as the general behavior of a metal surface in this condition. However, the derivation of analytical models does not include explicitly the structural properties of metals, missing the link between the instantaneous effects owing to the applied field and the consequent response observed in the metal surface as a result of an extended application of an electric field. In the present work, we have developed a concurrent electrodynamic–molecular dynamic model for the dynamical simulation of an electric-field effect and subsequent modification of a metal surface in the framework of an atomistic molecular dynamics (MD) approach. The partial charge induced on the surface atoms by the electric field is assessed by applying the classical Gauss law. The electric forces acting on the partially charged surface atoms (Lorentz and Coulomb) are then introduced in the MD algorithm to correct the atomic motion in response to the applied field. The enhancement factor at sharp features on the surface for the electric field and the assessment of atomic charges are discussed. The results obtained by the present model compare well with the experimental and density-functional theory results.CERN-OPEN-2011-025CLIC-Note-870oai:cds.cern.ch:13545202011-02-14 |
spellingShingle | Accelerators and Storage Rings Djurabekova, Flyura Parviainen, Stefan Pohjonen, Aarne Nordlund, Kai Atomistic modeling of metal surfaces under electric fields: direct coupling of electric fields to a molecular dynamics algorithm |
title | Atomistic modeling of metal surfaces under electric fields: direct coupling of electric fields to a molecular dynamics algorithm |
title_full | Atomistic modeling of metal surfaces under electric fields: direct coupling of electric fields to a molecular dynamics algorithm |
title_fullStr | Atomistic modeling of metal surfaces under electric fields: direct coupling of electric fields to a molecular dynamics algorithm |
title_full_unstemmed | Atomistic modeling of metal surfaces under electric fields: direct coupling of electric fields to a molecular dynamics algorithm |
title_short | Atomistic modeling of metal surfaces under electric fields: direct coupling of electric fields to a molecular dynamics algorithm |
title_sort | atomistic modeling of metal surfaces under electric fields: direct coupling of electric fields to a molecular dynamics algorithm |
topic | Accelerators and Storage Rings |
url | http://cds.cern.ch/record/1354520 |
work_keys_str_mv | AT djurabekovaflyura atomisticmodelingofmetalsurfacesunderelectricfieldsdirectcouplingofelectricfieldstoamoleculardynamicsalgorithm AT parviainenstefan atomisticmodelingofmetalsurfacesunderelectricfieldsdirectcouplingofelectricfieldstoamoleculardynamicsalgorithm AT pohjonenaarne atomisticmodelingofmetalsurfacesunderelectricfieldsdirectcouplingofelectricfieldstoamoleculardynamicsalgorithm AT nordlundkai atomisticmodelingofmetalsurfacesunderelectricfieldsdirectcouplingofelectricfieldstoamoleculardynamicsalgorithm |