Linearization-based method for solving a multicomponent diffusion phase-field model with arbitrary solution thermodynamics.

Abstract

This article describes a phase-field model for an isothermal multicomponent, multiphase system which avoids implicit interfacial energy contributions by starting from a grand potential formulation. A method is developed for incorporating arbitrary forms of the equilibrium thermodynamic potentials in all phases to determine an explicit relationship between chemical potentials and species concentrations. The model incorporates variable densities between adjacent phases, defect migration, and dependence of internal pressure on object dimensions ranging from the macro- to nanoscale. A demonstrative simulation of an overpressurized nanoscopic intragranular bubble in nuclear fuel migrating to a grain boundary under kinetically limited vacancy diffusion is shown.