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

Аннотация

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.