Tilt grain boundaries of hexagonal structures: a spectral viewpoint

DOI10.1137/21M1463288MaRDI QIDQ5094401zbMATH OpenOpenAlexWikidataFDO

Authors Kai Jiang, Wei Si, Jie Xu

Publication date 3 August 2022

Published in SIAM Journal on Applied Mathematics (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/2111.05598

zbMATH Keywords

projection methodhexagonal structurequasi periodicityspectral viewpointtilt grain boundary

Mathematics Subject Classification ID

Spectral, collocation and related methods for boundary value problems involving PDEs (65N35) Interface problems; diffusion-limited aggregation arising in equilibrium statistical mechanics (82B24) Crystalline structure (74E15) Bulk waves in solid mechanics (74J10)

Abstract: We propose a spectral viewpoint for grain boundaries that are generally quasiperiodic. To accurately capture the spectra computationally, it is crucial to adopt the projection method for quasiperiodic functions. Armed with the Lifshitz-Petrich free energy, we take the spectral viewpoint to examine tilt grain boundaries of the hexagonal phase. Several ingredients of grain boundaries are extracted, which are not easy to obtain from real-space profiles. We find that only a few spectra substantially contribute to the formation of grain boundaries. Their linear relation to the intrinsic spectra of the bulk hexagonal phase is independent of the tilt angle. By examining the feature of the spectral intensities, we propose a definition of the interface width. The widths calculated from this definition are consistent with visual estimation.

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Cites work

• Computing interface with quasiperiodicity
• Computing optimal interfacial structure of modulated phases
• Efficient numerical methods for computing the stationary states of phase field crystal models
• Numerical methods for quasicrystals

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