An emb e dde d-atom method potential for studying the properties of Fe- Pb solid-liquid interface
YW Lei and JD Zhang and YE Zhang and XY Li and YC Xu and XB Wu and M Sun and CS Liu and ZG Wang, JOURNAL OF NUCLEAR MATERIALS, 572, 154041 (2022).
A new interatomic potential for Fe-Pb binary system is developed in the framework of an embedded atom model using the force-matching method. Compared with the ab initio calculations and experiment values, the developed Fe-Pb EAM potential can accurately describe the ground state, defects and liquid properties of crystal and Fe-Pb solid-liquid interface, such as equation of state, vacancy and interstitial formation energies, adsorption and escape energies, melting point, radial distribution function and density at high temperature. High accuracy and feasibility of the developed Fe-Pb EAM potential can provide the further reliable studies on the corrosion behavior of liquid Pb on steels used in complicate environment of the irradiation, high temperature, pressure in nuclear reactors. (c) 2022 Elsevier B.V. All rights reserved.
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