Abstract

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.

Graphic abstract

中文翻译：

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STM断裂连接模拟中Cu-Pt纳米接触的形成：MD模拟和一维扩散模型

摘要

在本文中，我们提出了一种新的理论方法，该方法将经典的MD方法和一维扩散模型相结合。我们已经表明，我们的方法可以将MD模拟的结果外推到实验时间范围。例如，研究了STM-BJ实验中Cu-Pt纳米接触的形成。在广泛的温度范围（300–900 K），衬底中Pt原子数（1–7）和不同方向（（100）， （110）和（111））。使用我们的方法，我们预测可以使用STM-BJ技术制备Cu-Pt纳米接触。当原子通过层间跳跃发生扩散时，所提出的方法应在所有情况下均能很好地工作。

图形摘要