Biased self-diffusion on Cu surface due to electric field gradients. (27th September 2022)

• Record Type: Journal Article
• Authors: Kimari, Jyri; Wang, Ye; Kyritsakis, Andreas; Zadin, Veronika; Djurabekova, Flyura
• Is Part Of: Journal of physics. Volume 55:Number 46(2022)
• Publication Date: 2022-09-27
• Subjects: copper -- surface diffusion -- electric field -- molecular dynamics -- finite elements method -- collective variable-driven hyperdynamics -- density functional theory; Physics -- Periodicals; 530
• DOI: 10.1088/1361-6463/ac91dd
• Languages: English
• ISSNs: 0022-3727

Abstract

Abstract: Under strong electric fields, an arc of strong current flowing through plasma can link two metal surfaces even in ultra high vacuum. Despite decades of research, the chain of events leading to vacuum arc breakdowns is hitherto unknown. Previously we showed that a tall and sharp Cu nanotip exposed to strong electric fields heats up by field emission currents and eventually melts, evaporating neutral atoms that can contribute to plasma buildup. In this work, we investigate by means of molecular dynamics (MD) simulations whether surface diffusion biased by the presence of an electric field gradient can provide sufficient mass transport of atoms toward the top of the nanotip to maintain supply of neutrals for feeding plasma. To reach the necessary timescales and to add electric field in MD, we utilized a novel combination of collective variable-driven hyperdynamics acceleration and coupling to a finite element mesh. In our simulations, we observed biased self-diffusion on Cu surfaces, that can contribute to the continuous replenishment of particle-emitting nanotips. This mechanism implies a need to reduce the rate of surface diffusion in devices that are susceptible to vacuum arcs. Finding suitable alloys or surface treatments that hinder the observed biased diffusion could guide the design of future devices, and greatly improve their efficiency.