Continuum model and numerical method for dislocation structure and energy of grain boundaries

DOI10.1137/20M1366782zbMATH Open1487.35363arXiv2101.02596WikidataQ113779066 ScholiaQ113779066MaRDI QIDQ5865243FDOQ5865243

Authors: Xiaoxue Qin, Yejun Gu, Luchan Zhang, Yang Xiang 

Publication date: 13 June 2022

Published in: Multiscale Modeling & Simulation (Search for Journal in Brave)

Abstract: We present a continuum model to determine the dislocation structure and energy of low angle grain boundaries in three dimensions. The equilibrium dislocation structure is obtained by minimizing the grain boundary energy that is associated with the constituent dislocations subject to the constraint of Frank's formula. The orientation-dependent continuous distributions of dislocation lines on grain boundaries are described conveniently using the dislocation density potential functions, whose contour lines on the grain boundaries represent the dislocations. The energy of a grain boundary is the total energy of the constituent dislocations derived from discrete dislocation dynamics model, incorporating both the dislocation line energy and reactions of dislocations. The constrained energy minimization problem is solved by the augmented Lagrangian method and projection method. Comparisons with atomistic simulation results show that our continuum model is able to give excellent predictions of the energy and dislocation densities of both planar and curved low angle grain boundaries.

Full work available at URL: https://arxiv.org/abs/2101.02596

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zbMATH Keywords

dislocationsgrain boundary energyconstrained energy minimizationlow angle grain boundariesFrank's formula

Mathematics Subject Classification ID

Numerical methods based on nonlinear programming (49M37) PDEs in connection with mechanics of deformable solids (35Q74) Structured surfaces and interfaces, coexistent phases (74A50) Stress (74A10)

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Cited In (3)

• Polygonization as low energy dislocation structure
• On dislocation models of grain boundaries
• A relaxation method for the energy and morphology of grain boundaries and interfaces

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