Growth of the Pt/Cu(111) surface alloy: Self-learning kinetic Monte Carlo simulations
| Autor: | A. L. Klavsyuk, Alexander M. Saletsky, S. V. Kolesnikov, S. A. Dokukin |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
Materials science
Alloy Ab initio chemistry.chemical_element Thermodynamics 02 engineering and technology engineering.material Kinetic energy 01 natural sciences Atomic units Condensed Matter::Materials Science 0103 physical sciences Physics::Atomic and Molecular Clusters Materials Chemistry Deposition (phase transition) Kinetic Monte Carlo 010306 general physics Mechanical Engineering Metals and Alloys 021001 nanoscience & nanotechnology Copper chemistry Mechanics of Materials engineering 0210 nano-technology Platinum |
| Zdroj: | Journal of Alloys and Compounds. 763:719-727 |
| ISSN: | 0925-8388 |
| DOI: | 10.1016/j.jallcom.2018.05.335 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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