Supporting Material for Improved Quantitative Phase-Field Approach for Simulating Grain Coarsening in Anisotropic Systems with Arbitrary Inclination and Misorientation Dependence

Published: 31 March 2022| Version 1 | DOI: 10.17632/87jztf6yt5.1
Contributor:
Nele Moelans

Description

Simulation programs, input files, results and supplementary data related to the paper "New phase-field model for polycrystalline systems with anisotropic grain boundary properties", N. Moelans, submitted to Materials & Design. Paper Abstract : In the papers [PRL 101, 025502(2008); PRB 78, 024113 (2008)], the author proposed a quantitative phase-field model to study grain growth in polycrystalline structures with misorientation and inclinatin dependence of the grain boundary properties. In later studies, it was found that the model can show some issues when for strong anisotropies. In this paper, an improved model, resolving these issues, is presented. The new approach is derived in a fully variational way, while unphysical third phase contributions at grain boundaries are suppressed without the need of extra higher order terms. The new model contains a parameter to control the length scale of the diffuse interface without affecting the grain boundary properties for computational efficiency. It is verified for the new approach that accurate triple junction angles are obtained under all conditions, also for large differences between the grain boundary energies resulting in triple junction angles that deviate largely from 120$^{\circ}$. It is also shown that grain boundary wetting is reproduced. Moreover, three alternative ways to include inclination dependence in the model are presented and validated, resulting in a founded selection of one of them. The applicability and accuracy of phase-field models towards systems with strong anisotropy is largely increased with the newly proposed methodology.

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Steps to reproduce

See document MetaData_OverviewSimulationExperiments and paper "Improved Quantitative Phase-Field Approach for Simulating Grain Coarsening in Anisotropic Systems with Arbitrary Inclination and Misorientation Dependence", N. Moelans, submitted to Phys. Rev. Mater., 2021

Institutions

Associatie KU Leuven

Categories

Computational Materials Science, Materials Mechanics, Microstructure Modeling, Grain Growth, Grain Boundary

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