Tilt grain boundaries of hexagonal structures: a spectral viewpoint

DOI10.1137/21M1463288zbMATH Open1497.65244arXiv2111.05598OpenAlexW3214583801WikidataQ113778997 ScholiaQ113778997MaRDI QIDQ5094401FDOQ5094401

Authors: Kai Jiang, Wei Si, Jie Xu 

Publication date: 3 August 2022

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

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.

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

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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)

Cites Work

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

Cited In (9)

• Spectral properties of grain boundaries at small angles of rotation
• Accurately recover global quasiperiodic systems by finite points
• Title not available (Why is that?)
• High-accuracy numerical methods and convergence analysis for Schrödinger equation with incommensurate potentials
• Title not available (Why is that?)
• The five-dimensional parameter space of grain boundaries
• Convergence Analysis for Bregman Iterations in Minimizing a Class of Landau Free Energy Functionals
• Numerical Methods and Analysis of Computing Quasiperiodic Systems
• An efficient saddle search method for ordered phase transitions involving translational invariance

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