Growth of the Pt/Cu(111) surface alloy: Self-learning kinetic Monte Carlo simulations

JOURNAL OF ALLOYS AND COMPOUNDS

卷:763

Article

Dokukin, S. A.¹  Kolesnikov, S. V.¹  Saletsky, A. M.¹  Klavsyuk, A. L.¹ 

[1] Lomonosov Moscow State Univ, Fac Phys, Moscow 119991, Russia

关键词: Metals and alloys;    Nanostructured materials;    Transition metal alloys and compounds;    Atomic scale structure;    Kinetics;    Computer simulations;   

DOI  :  10.1016/j.jallcom.2018.05.335

来源: Elsevier

【 摘 要 】

In this paper we present new parameters of the TB-SMA interatomic potentials for the Pt/Cu(111) surface alloy. The parameters are fitted using both the experimental and ab initio data. The potentials reproduce not only the bulk properties of copper and platinum, but also the energy characteristics of the Pt/Cu(111) surface alloy. Growth of the Pt/Cu(111) surface alloy at different Pt concentrations, deposition fluxes, and temperatures is investigated on the atomic scale by performing the self-learning kinetic Monte-Carlo simulations. The main atomic processes responsible for the surface alloy formation and the growth of the finger-like protrusions are identified. The results of our simulations are in a good qualitative agreement with the recent experimental data [J. Chem. Phys. C 118, 3015 (2014)] and can be useful for understanding details of the Pt-Cu interactions at the atomic level. (C) 2018 Elsevier B.V. All rights reserved.

【 授权许可】

Free