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arXiv · 1802.09965

Fitting of the TB-SMA interatomic potentials for Pt/Cu(111) surface alloy

S. A. Dokukin·S. V. Kolesnikov·A. M. Saletsky·A. L. Klavsyuk
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Abstract

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 {\it 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. The potentials can be used for the simulations of the growth of the Pt/Cu(111) surface alloy on the atomic scale.

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S. A. Dokukin, S. V. Kolesnikov, A. M. Saletsky, A. L. Klavsyuk. 2018-02-27. Fitting of the TB-SMA interatomic potentials for Pt/Cu(111) surface alloy. https://doi.org/10.1016/j.jallcom.2018.05.335

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