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
TL;DR
This paper develops new TB-SMA interatomic potential parameters for Pt/Cu(111) surface alloy, fitted to experimental and ab initio data, enabling atomic-scale simulations of alloy growth.
Contribution
It introduces a new set of interatomic potential parameters specifically for Pt/Cu(111) surface alloy, validated against experimental and ab initio data.
Findings
Potentials accurately reproduce bulk properties of Cu and Pt.
Potentials capture energy characteristics of Pt/Cu(111) surface alloy.
Potential parameters enable atomic-scale growth simulations.
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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