Atomistic behavior of metal surfaces under high electric fields

Article

关键词: INITIO MOLECULAR-DYNAMICS;    TOTAL-ENERGY CALCULATIONS;    PSEUDOPOTENTIALS;    THERMODYNAMICS;    MANIPULATION;    EVAPORATION;    RESOLUTION;    DIFFUSION;    ADATOMS;   

DOI  :  10.1103/PhysRevB.99.205418

来源: SCIE

【 摘 要 】

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.

【 授权许可】

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