Molecular Dynamics Simulation of Unstable Equilibrium of a Spherical Nucleus for Determining the Interfacial Energy in a Pb-Cu Two-Component System

VV Korolev and VM Samsonov and PV Protsenko, COLLOID JOURNAL, 81, 105-109 (2019).

DOI: 10.1134/S1061933X19020066

A molecular dynamics method developed on the basis of the classical nucleation theory for calculating the interfacial energy at melt-crystal interfaces has been extended to binary metal systems. The temperature dependence plotted for the interfacial energy of a Pb-Cu bimetallic system within a range of 1025-1125 K is in good agreement with the results of the statistical calculations performed within the framework of a simplified quasi-crystalline coherent model of the liquid phase and the interface taking into account the interatomic interactions with the closest neighbors. A similar methodology may be used to determine the interfacial energy for a wide spectrum of multicomponent metal systems, if the interparticle interaction potentials have been reliably determined for them.

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