An energy-stable convex splitting for the phase-field crystal equation

TL;DR

This paper introduces a new numerical algorithm for the phase-field crystal equation that ensures energy stability, mass conservation, and second-order accuracy, enabling reliable simulations of atomic-scale phenomena over large time scales.

Contribution

A novel convex splitting scheme with stabilization for the phase-field crystal equation that guarantees energy stability and mass conservation while achieving second-order temporal accuracy.

Findings

The method is unconditionally energy stable.

Numerical results validate the theoretical proofs.

Simulations demonstrate robustness in crystal growth modeling.

Abstract

The phase-field crystal equation, a parabolic, sixth-order and nonlinear partial differential equation, has generated considerable interest as a possible solution to problems arising in molecular dynamics. This is because the phase-field crystal model can capture atomic-scale effects at time-scales that are orders of magnitude larger than what molecular dynamics simulations can afford presently. Nonetheless, solving this equation is not a trivial task, as a non-increasing free energy and mass conservation need to be verified for the numerical solution to be valid. This work focuses on these issues, and proposes a novel algorithm that guarantees mass conservation, unconditional energy stability and is second-order accurate in time. This is achieved through a convex-concave splitting of the nonlinearity present in the equation, along with the use of a stabilization term that bounds possible increases in free energy. We present numerical results that validate our mathematical proofs, and show two and three dimensional simulations involving crystal growth that showcase the robustness of the method.