Self-consistent mean-field analysis of classical many-body systems at finite temperature

Abstract

We present a methodology for calculating the thermodynamic and configurational properties of a classical system of N interacting particles. For solids we show how the method can be used to determine the structural properties in the equilibrium state. As an application we analyze the formation of misfit dislocations in a nickel-gold bicrystal with a (100) interface. We show that the dislocation exists in a state of minimum Helmholtz free energy. The equilibrium structure and energy are also determined through Monte Carlo calculations and they show good agreement with the results obtained from our method. © 1992 American Institute of Physics.