A second order accurate scalar auxiliary variable (SAV) numerical method for the square phase field crystal equation

TL;DR

This paper introduces a second order accurate, linear, energy-stable numerical scheme for the complex square phase field crystal equation using the SAV approach, enabling efficient simulations of atomic-scale crystal dynamics.

Contribution

It develops a novel second order SAV-based numerical method for the SPFC equation that handles high nonlinearity and 4-Laplacian terms while maintaining energy stability and efficiency.

Findings

The scheme is second order accurate in time.

Numerical experiments confirm the method's efficiency and accuracy.

The method allows for efficient implementation via FFT-based solvers.

Abstract

In this paper we propose and analyze a second order accurate (in time) numerical scheme for the square phase field crystal (SPFC) equation, a gradient flow modeling crystal dynamics at the atomic scale in space but on diffusive scales in time. Its primary difference with the standard phase field crystal model is an introduction of the 4-Laplacian term in the free energy potential, which in turn leads to a much higher degree of nonlinearity. To make the numerical scheme linear while preserving the nonlinear energy stability, we make use of the scalar auxiliary variable (SAV) approach, in which a second order backward differentiation formula (BDF) is applied in the temporal stencil. Meanwhile, a direct application of the SAV method faces certain difficulties, due to the involvement of the 4-Laplacian term, combined with a derivation of the lower bound of the nonlinear energy functional. In the proposed numerical method, an appropriate decomposition for the physical energy functional is formulated, so that the nonlinear energy part has a well-established global lower bound, and the rest terms lead to constant-coefficient diffusion terms with positive eigenvalues. In turn, the numerical scheme could be very efficiently implemented by constant-coefficient Poisson-like type solvers (via FFT), and energy stability is established by introducing an auxiliary variable, and an optimal rate convergence analysis is provided for the proposed SAV method. A few numerical experiments are also presented, which confirm the efficiency and accuracy of the proposed scheme.