Quantitative analysis of grain boundary properties in a generalized phase field model for grain growth in anisotropic systems

Moelans, N; Blanpain, B; Wollants, P

doi:10.1103/PHYSREVB.78.024113

Title: Quantitative analysis of grain boundary properties in a generalized phase field model for grain growth in anisotropic systems

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Abstract

A good choice of model formulation and model parameters is one of the most important and difficult aspects in mesoscale modeling and requires a systematic and quantitative analysis. In this paper, it is studied how the model parameters of a generalized phase field model affect the landscape of the free-energy density functional, the phase field profiles at the grain boundaries, and the corresponding trajectory along the free-energy landscape. The analysis results in quantitative relations between the model parameters, on one hand, and grain boundary energy and mobility, on the other hand. Based on these findings, a procedure is derived that generates a suitable set of model parameters that reproduces accurately a material's grain boundary energy and mobility for arbitrary misorientation and inclination dependence. The misorientation and inclination dependence are formulated so that the diffuse interface width is constant, resulting in uniform stability and accuracy conditions for the numerical solution. The proposed model formulation and parameter choice allow us to perform quantitative simulations with excellent controllability of the numerical accuracy and therefore of the material behavior.

Authors:

Moelans, N; Blanpain, B; Wollants, P ^[1]

Department of Metallurgy and Materials Engineering, Katholieke Universiteit Leuven, Kasteelpark Arenberg 44-bus 2450, 3001 Leuven (Belgium)

Publication Date:: Tue Jul 01 00:00:00 EDT 2008

OSTI Identifier:: 21143585

Resource Type:: Journal Article

Journal Name:: Physical Review. B, Condensed Matter and Materials Physics

Additional Journal Information:: Journal Volume: 78; Journal Issue: 2; Other Information: DOI: 10.1103/PhysRevB.78.024113; (c) 2008 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 1098-0121

Country of Publication:: United States

Language:: English

Subject:: 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ACCURACY; ANISOTROPY; DENSITY FUNCTIONAL METHOD; FREE ENERGY; GRAIN BOUNDARIES; GRAIN GROWTH; INCLINATION; INTERFACES; MOBILITY; NUMERICAL SOLUTION; SIMULATION; STABILITY

Citation Formats


                    Moelans, N, Blanpain, B, and Wollants, P. Quantitative analysis of grain boundary properties in a generalized phase field model for grain growth in anisotropic systems.  United States: N. p., 2008. 
        Web.  doi:10.1103/PHYSREVB.78.024113.

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                    Moelans, N, Blanpain, B, & Wollants, P. Quantitative analysis of grain boundary properties in a generalized phase field model for grain growth in anisotropic systems.  United States.  https://doi.org/10.1103/PHYSREVB.78.024113

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                    Moelans, N, Blanpain, B, and Wollants, P. 2008.  
        "Quantitative analysis of grain boundary properties in a generalized phase field model for grain growth in anisotropic systems".  United States.  https://doi.org/10.1103/PHYSREVB.78.024113.

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@article{osti_21143585,

  title        = {Quantitative analysis of grain boundary properties in a generalized phase field model for grain growth in anisotropic systems},

  author       = {Moelans, N and Blanpain, B and Wollants, P},

  abstractNote = {A good choice of model formulation and model parameters is one of the most important and difficult aspects in mesoscale modeling and requires a systematic and quantitative analysis. In this paper, it is studied how the model parameters of a generalized phase field model affect the landscape of the free-energy density functional, the phase field profiles at the grain boundaries, and the corresponding trajectory along the free-energy landscape. The analysis results in quantitative relations between the model parameters, on one hand, and grain boundary energy and mobility, on the other hand. Based on these findings, a procedure is derived that generates a suitable set of model parameters that reproduces accurately a material's grain boundary energy and mobility for arbitrary misorientation and inclination dependence. The misorientation and inclination dependence are formulated so that the diffuse interface width is constant, resulting in uniform stability and accuracy conditions for the numerical solution. The proposed model formulation and parameter choice allow us to perform quantitative simulations with excellent controllability of the numerical accuracy and therefore of the material behavior.},

  doi          = {10.1103/PHYSREVB.78.024113},

  url          = {https://www.osti.gov/biblio/21143585},
  journal      = {Physical Review. B, Condensed Matter and Materials Physics},

  issn         = {1098-0121},

  number       = 2,

  volume       = 78,

  place        = {United States},

  year         = {Tue Jul 01 00:00:00 EDT 2008},

  month        = {Tue Jul 01 00:00:00 EDT 2008}

}

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