Advanced operator splitting-based semi-implicit spectral method to solve the binary phase-field crystal equations with variable coefficients

Tegze, György and Bansel, Gurvinder and Tóth, Gyula I. and Pusztai, Tamás and Fan, Zhongyun and Gránásy, László (2009) Advanced operator splitting-based semi-implicit spectral method to solve the binary phase-field crystal equations with variable coefficients. Journal of Computational Physics, 228 (5). pp. 1612-1623. ISSN 0021-9991

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Abstract

We present an efficient method to solve numerically the equations of dissipative dynamics of the binary phase-field crystal model proposed by Elder et al. [K.R. Elder, M. Katakowski, M. Haataja, M. Grant, Phys. Rev. B 75 (2007) 064107] characterized by variable coefficients. Using the operator splitting method, the problem has been decomposed into sub-problems that can be solved more efficiently. A combination of non-trivial splitting with spectral semi-implicit solution leads to sets of algebraic equations of diagonal matrix form. Extensive testing of the method has been carried out to find the optimum balance among errors associated with time integration, spatial discretization, and splitting. We show that our method speeds up the computations by orders of magnitude relative to the conventional explicit finite difference scheme, while the costs of the pointwise implicit solution per timestep remains low. Also we show that due to its numerical dissipation, finite differencing can not compete with spectral differencing in terms of accuracy. In addition, we demonstrate that our method can efficiently be parallelized for distributed memory systems, where an excellent scalability with the number of CPUs is observed.

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