Regular Article – Computational Methods
Formation of Cu–Pt nanocontacts in STM breaking junction simulations: MD simulations and one-dimensional diffusion model
Faculty of Physics, Lomonosov Moscow State University, 119991, Moscow, Russian Federation
2 A.M. Obukhov Institute of Atmospheric Physics, Russian Academy of Sciences, Pyzhevsky per., 3, 119017, Moscow, Russia
Accepted: 31 March 2021
Published online: 16 April 2021
In this paper, we propose a new theoretical approach that combines classical MD method and a one-dimensional diffusion model. We have shown that our approach allows to extrapolate the results of MD simulations to the experimental timescale. As an example, the formation of Cu–Pt nanocontacts in the STM-BJ experiments was investigated. STM-BJ simulations with copper STM tips and Cu–Pt surface alloys were performed in a wide range of temperatures (300–900 K), number of Pt atoms in the substrate (1–7) and for different orientations ((100), (110) and (111)) of the STM tip. Using our approach, we predicted that it is possible to use the STM-BJ technique to prepare Cu–Pt nanocontacts. The presented approach should work well in all cases when the diffusion of atoms occurs via interlayer jumps.
© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2021