Abstract In this paper we present the investigation of the diffusion-mediated processes in a Pt/Cu(001) surface alloy. We use the interatomic semiempirical TB-SMA interatomic potentials and the self-learning kinetic Monte Carlo method to investigate the following processes: order-disorder phase transition in the Pt/Cu(001) surface alloy, dissolution of small Pt clusters, and electromigration of small vacancy clusters in the topmost layer of the Pt/Cu(001) surface alloy. We have fitted the universal parameters of the interatomic TB-SMA potentials for the Pt–Cu system. The potentials reproduce bulk properties of copper and platinum as well as properties of the Pt/Cu(001) and Pt/Cu(111) surface alloys.

中文翻译：

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Pt/Cu(001) 表面合金中的扩散介导过程

摘要 在本文中，我们研究了 Pt/Cu(001) 表面合金中的扩散介导过程。我们使用原子间半经验 TB-SMA 原子间势和自学习动力学蒙特卡罗方法研究以下过程：Pt/Cu(001) 表面合金中的有序-无序相变、小 Pt 簇的溶解和电迁移Pt/Cu(001) 表面合金的最顶层中的小空位簇。我们已经为 Pt-Cu 系统拟合了原子间 TB-SMA 电位的通用参数。电位再现了铜和铂的整体特性以及 Pt/Cu(001) 和 Pt/Cu(111) 表面合金的特性。