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Title: Particle-grain boundary interactions: A phase field study

Authors:
; ; ; ;
Publication Date:
Sponsoring Org.:
USDOE Office of Nuclear Energy (NE)
OSTI Identifier:
1416811
Grant/Contract Number:
AC07-05ID14517
Resource Type:
Journal Article: Publisher's Accepted Manuscript
Journal Name:
Computational Materials Science
Additional Journal Information:
Journal Volume: 134; Journal Issue: C; Related Information: CHORUS Timestamp: 2018-01-12 07:43:23; Journal ID: ISSN 0927-0256
Publisher:
Elsevier
Country of Publication:
Netherlands
Language:
English

Citation Formats

Ahmed, Karim, Tonks, Michael, Zhang, Yongfeng, Biner, Bulent, and El-Azab, Anter. Particle-grain boundary interactions: A phase field study. Netherlands: N. p., 2017. Web. doi:10.1016/j.commatsci.2017.03.025.
Ahmed, Karim, Tonks, Michael, Zhang, Yongfeng, Biner, Bulent, & El-Azab, Anter. Particle-grain boundary interactions: A phase field study. Netherlands. doi:10.1016/j.commatsci.2017.03.025.
Ahmed, Karim, Tonks, Michael, Zhang, Yongfeng, Biner, Bulent, and El-Azab, Anter. 2017. "Particle-grain boundary interactions: A phase field study". Netherlands. doi:10.1016/j.commatsci.2017.03.025.
@article{osti_1416811,
title = {Particle-grain boundary interactions: A phase field study},
author = {Ahmed, Karim and Tonks, Michael and Zhang, Yongfeng and Biner, Bulent and El-Azab, Anter},
abstractNote = {},
doi = {10.1016/j.commatsci.2017.03.025},
journal = {Computational Materials Science},
number = C,
volume = 134,
place = {Netherlands},
year = 2017,
month = 6
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on March 29, 2018
Publisher's Accepted Manuscript

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  • Grain boundary (GB) migration significantly impacts material behavior. However, GB migration is slowed or even halted by resistive pressure applied by pores or particles. Zener’s original investigation of particle pinning, and subsequent modifications by other researchers, describe the resistive pressure for various spatial distributions of particles with respect to GBs. In this work, we develop a pinning model that considers the impact of the particle size distribution and we verify it by comparing to mesoscale phase field and Monte Carlo simulations. Resistive pressure expressions are developed that are functions of the percentage of GB area covered by particles and ofmore » the particle volume fraction for any spatial distribution of particles. In both expressions, the mean value of the resistive pressure decreases with increasing standard deviation of the particle radius.« less
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  • 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 thatmore » 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.« less