Elucidating grain boundary energy minimization mechanisms in textured Ca-doped alumina with inclination-dependent Monte Carlo Potts simulations

Lin Yang; Bryan Conry; Hailey E. Hall; Joel B. Harley; Michael S. Kesler; Michael R. Tonks; Amanda R. Krause

doi:10.1016/j.actamat.2025.120876

Elucidating grain boundary energy minimization mechanisms in textured Ca-doped alumina with inclination-dependent Monte Carlo Potts simulations

Lin Yang, Bryan Conry, Hailey E. Hall, Joel B. Harley, Michael S. Kesler, Michael R. Tonks, Amanda R. Krause

Research output: Contribution to journal › Article › peer-review

Abstract

The grain growth behavior of textured Ca-doped alumina is compared to Monte Carlo Potts (MCP) simulations to investigate the effect of anisotropic grain boundary (GB) properties on local boundary migration. Experimentally, the growth of textured Ca-doped alumina results in highly elongated grains. The relative GB energy distribution is measured using the thermal groove method before and after heat treating at 1600°C, finding that high energy GBs are eliminated during grain growth. No significant difference in the GB energy distributions is found between the long and short axes of the elongated grains, suggesting that anisotropic mobility may be responsible for the grain shape. However, MCP simulations with anisotropic mobility as a function of plane inclination do not result in grains with distinct morphologies, regardless of the degree of anisotropy introduced. The final grain shape after grain growth of textured Ca-doped alumina resembles that of the MCP simulations using an anisotropic GB energy as a cosine function of plane inclination. Several energy functions are tested and only those that mathematically impose a torque (second derivative of energy with respect to the plane inclination angle) result in elongated grains. Although area reduction is the dominant energy minimization mechanism, these results suggest that local GB migration is affected by anisotropic GB energy and torque and alternative mechanisms like GB replacement and reorientation.

Original language	English
Article number	120876
Journal	Acta Materialia
Volume	288
DOIs	https://doi.org/10.1016/j.actamat.2025.120876
State	Published - Apr 15 2025

Funding

This manuscript has been authored by UT-Battelle, LLC, under contract DE-AC05-00OR22725 with the US Department of Energy (DOE). The US government retains and the publisher, by accepting the article for publication, acknowledges that the US government retains a nonexclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for US government purposes. DOE will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan ( http://energy.gov/downloads/doe-public-access-plan ). This research was supported by the U.S. Department of Energy, Office of Science, USA , under Grant No. DE-SC0023380 . B.C. was supported by the National Science Foundation Graduate Research Fellowship Program , USA under Grant No. AWD04512\u20131842473 . Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the National Science Foundation, USA. The authors also extend their thanks to Daniel Lamont at the Nanoscale Fabrication and Characterization Facility at the University of Pittsburgh for assistance with AFM data collection.

Keywords

Alumina
Grain boundary energy
Grain growth
Monte Carlo
Texture

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10.1016/j.actamat.2025.120876

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title = "Elucidating grain boundary energy minimization mechanisms in textured Ca-doped alumina with inclination-dependent Monte Carlo Potts simulations",

abstract = "The grain growth behavior of textured Ca-doped alumina is compared to Monte Carlo Potts (MCP) simulations to investigate the effect of anisotropic grain boundary (GB) properties on local boundary migration. Experimentally, the growth of textured Ca-doped alumina results in highly elongated grains. The relative GB energy distribution is measured using the thermal groove method before and after heat treating at 1600°C, finding that high energy GBs are eliminated during grain growth. No significant difference in the GB energy distributions is found between the long and short axes of the elongated grains, suggesting that anisotropic mobility may be responsible for the grain shape. However, MCP simulations with anisotropic mobility as a function of plane inclination do not result in grains with distinct morphologies, regardless of the degree of anisotropy introduced. The final grain shape after grain growth of textured Ca-doped alumina resembles that of the MCP simulations using an anisotropic GB energy as a cosine function of plane inclination. Several energy functions are tested and only those that mathematically impose a torque (second derivative of energy with respect to the plane inclination angle) result in elongated grains. Although area reduction is the dominant energy minimization mechanism, these results suggest that local GB migration is affected by anisotropic GB energy and torque and alternative mechanisms like GB replacement and reorientation.",

keywords = "Alumina, Grain boundary energy, Grain growth, Monte Carlo, Texture",

author = "Lin Yang and Bryan Conry and Hall, {Hailey E.} and Harley, {Joel B.} and Kesler, {Michael S.} and Tonks, {Michael R.} and Krause, {Amanda R.}",

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AU - Yang, Lin

AU - Conry, Bryan

AU - Hall, Hailey E.

AU - Harley, Joel B.

AU - Kesler, Michael S.

AU - Tonks, Michael R.

AU - Krause, Amanda R.

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N2 - The grain growth behavior of textured Ca-doped alumina is compared to Monte Carlo Potts (MCP) simulations to investigate the effect of anisotropic grain boundary (GB) properties on local boundary migration. Experimentally, the growth of textured Ca-doped alumina results in highly elongated grains. The relative GB energy distribution is measured using the thermal groove method before and after heat treating at 1600°C, finding that high energy GBs are eliminated during grain growth. No significant difference in the GB energy distributions is found between the long and short axes of the elongated grains, suggesting that anisotropic mobility may be responsible for the grain shape. However, MCP simulations with anisotropic mobility as a function of plane inclination do not result in grains with distinct morphologies, regardless of the degree of anisotropy introduced. The final grain shape after grain growth of textured Ca-doped alumina resembles that of the MCP simulations using an anisotropic GB energy as a cosine function of plane inclination. Several energy functions are tested and only those that mathematically impose a torque (second derivative of energy with respect to the plane inclination angle) result in elongated grains. Although area reduction is the dominant energy minimization mechanism, these results suggest that local GB migration is affected by anisotropic GB energy and torque and alternative mechanisms like GB replacement and reorientation.

AB - The grain growth behavior of textured Ca-doped alumina is compared to Monte Carlo Potts (MCP) simulations to investigate the effect of anisotropic grain boundary (GB) properties on local boundary migration. Experimentally, the growth of textured Ca-doped alumina results in highly elongated grains. The relative GB energy distribution is measured using the thermal groove method before and after heat treating at 1600°C, finding that high energy GBs are eliminated during grain growth. No significant difference in the GB energy distributions is found between the long and short axes of the elongated grains, suggesting that anisotropic mobility may be responsible for the grain shape. However, MCP simulations with anisotropic mobility as a function of plane inclination do not result in grains with distinct morphologies, regardless of the degree of anisotropy introduced. The final grain shape after grain growth of textured Ca-doped alumina resembles that of the MCP simulations using an anisotropic GB energy as a cosine function of plane inclination. Several energy functions are tested and only those that mathematically impose a torque (second derivative of energy with respect to the plane inclination angle) result in elongated grains. Although area reduction is the dominant energy minimization mechanism, these results suggest that local GB migration is affected by anisotropic GB energy and torque and alternative mechanisms like GB replacement and reorientation.

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Elucidating grain boundary energy minimization mechanisms in textured Ca-doped alumina with inclination-dependent Monte Carlo Potts simulations

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