Atomistic behavior of metal surfaces under high electric fields

TL;DR

This paper develops a theoretical framework combining electrodynamics and DFT to describe how metal surface atoms behave under high electric fields, validated by tungsten surface experiments.

Contribution

It introduces a novel, rigorous model linking electric field effects to atomistic surface behavior, validated with tungsten surface data.

Findings

The model accurately predicts atom diffusion under electric fields.

DFT calculations confirm the theoretical predictions.

Good agreement with experimental measurements.

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.