Atomistic behavior of metal surfaces under high electric fields

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Sammanfattning

Combining classical electrodynamics and density functional theory (DFT) calculations, we develop a general and rigorous theoretical framework that describes the energetics of metal surfaces under high electric fields. We show that the behavior of a surface atom in the presence of an electric field can be described by the polarization characteristics of the permanent and field-induced charges in its vicinity. We use DFT calculations for the case of a W adatom on a W{110} surface to confirm the predictions of our theory and quantify its system-specific parameters. Our quantitative predictions for the diffusion of W-on-W{110} under field are in good agreement with experimental measurements. This work is a crucial step towards developing atomistic computational models of such systems for long-term simulations.
Originalspråkengelska
Artikelnummer205418
TidskriftPhysical Review B
Volym99
Utgåva20
Antal sidor9
ISSN2469-9950
DOI
StatusPublicerad - 16 maj 2019
MoE-publikationstypA1 Tidskriftsartikel-refererad

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  • 114 Fysik

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abstract = "Combining classical electrodynamics and density functional theory (DFT) calculations, we develop a general and rigorous theoretical framework that describes the energetics of metal surfaces under high electric fields. We show that the behavior of a surface atom in the presence of an electric field can be described by the polarization characteristics of the permanent and field-induced charges in its vicinity. We use DFT calculations for the case of a W adatom on a W{110} surface to confirm the predictions of our theory and quantify its system-specific parameters. Our quantitative predictions for the diffusion of W-on-W{110} under field are in good agreement with experimental measurements. This work is a crucial step towards developing atomistic computational models of such systems for long-term simulations.",
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author = "Andreas Kyritsakis and Ekaterina Baibuz and Ville Jansson and Flyura Djurabekova",
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Atomistic behavior of metal surfaces under high electric fields. / Kyritsakis, Andreas; Baibuz, Ekaterina; Jansson, Ville; Djurabekova, Flyura.

I: Physical Review B, Vol. 99, Nr. 20, 205418, 16.05.2019.

Forskningsoutput: TidskriftsbidragArtikelVetenskapligPeer review

TY - JOUR

T1 - Atomistic behavior of metal surfaces under high electric fields

AU - Kyritsakis, Andreas

AU - Baibuz, Ekaterina

AU - Jansson, Ville

AU - Djurabekova, Flyura

PY - 2019/5/16

Y1 - 2019/5/16

N2 - Combining classical electrodynamics and density functional theory (DFT) calculations, we develop a general and rigorous theoretical framework that describes the energetics of metal surfaces under high electric fields. We show that the behavior of a surface atom in the presence of an electric field can be described by the polarization characteristics of the permanent and field-induced charges in its vicinity. We use DFT calculations for the case of a W adatom on a W{110} surface to confirm the predictions of our theory and quantify its system-specific parameters. Our quantitative predictions for the diffusion of W-on-W{110} under field are in good agreement with experimental measurements. This work is a crucial step towards developing atomistic computational models of such systems for long-term simulations.

AB - Combining classical electrodynamics and density functional theory (DFT) calculations, we develop a general and rigorous theoretical framework that describes the energetics of metal surfaces under high electric fields. We show that the behavior of a surface atom in the presence of an electric field can be described by the polarization characteristics of the permanent and field-induced charges in its vicinity. We use DFT calculations for the case of a W adatom on a W{110} surface to confirm the predictions of our theory and quantify its system-specific parameters. Our quantitative predictions for the diffusion of W-on-W{110} under field are in good agreement with experimental measurements. This work is a crucial step towards developing atomistic computational models of such systems for long-term simulations.

KW - 114 Physical sciences

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DO - 10.1103/PhysRevB.99.205418

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JO - Physical Review B

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