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arxiv: 1802.09965 · v1 · pith:KXJD3HXHnew · submitted 2018-02-27 · ❄️ cond-mat.mtrl-sci

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

classification ❄️ cond-mat.mtrl-sci
keywords alloypotentialssurfaceinteratomicparameterstb-smaatomicbulk
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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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