Coupling time scales for simulation of structure transformation: an attempt to combine molecular dynamics and phase-field theory

摘要

A multiscale scheme combining molecular dynamics (MD) and microscopicphase-field theory is proposed to study the structural phase transformations insolids with inhomogeneous strain field. The approach calculates strain responsebased on MD and atomic diffusion based on the phase field theory. Simulationswith the new technique are conducted in two examples. The first involvesinterface roughening in a Co/Cu thin film, where interfacial undulations due tolattice mismatch is demonstrated. The second example is a study of spinodaldecomposition in AgCo/Pt/MgO(001) thin film, where we show that Co atoms areattracted by dislocations in the Pt/MgO interface, producing an interestingnanostructure.