Smoothed Boundary Method for simulating bulk and grain boundary transport in complex polycrystalline microstructures
Abstract
Grain boundaries have a major impact on material properties, but explicit consideration of the complex geometries of grain structures in simulations poses a challenge. In this paper, we present a general method for incorporating the effect of grain boundaries based on the Smoothed Boundary Method (SBM). By using multiple domain parameters to define the domains of different grains, this method circumvents time-consuming mesh generation steps that are associated with finite element calculations involving complex microstructures. To validate the approach, we evaluate the accuracy of the SBM against the sharp interface method. The capabilities of this approach were demonstrated through simulations of surface and grain boundary diffusion, as well as those of electrochemical impedance spectroscopy. We conclude this method is applicable to many material systems in which grain boundaries play a crucial role.
- Authors:
-
[1]
- Univ. of Michigan, Ann Arbor, MI (United States)
- Rutgers Univ., North Brunswick, NJ (United States)
- Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
- Publication Date:
- Research Org.:
- Energy Frontier Research Centers (EFRC) (United States). Northeastern Center for Chemical Energy Storage (NECCES)
- Sponsoring Org.:
- National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities Division
- OSTI Identifier:
- 1387836
- Alternate Identifier(s):
- OSTI ID: 1326424
- Grant/Contract Number:
- SC0001294; SC0012583; CI-1053575; AC02-05CH1123; AC02-05CH11231
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Computational Materials Science
- Additional Journal Information:
- Journal Volume: 121; Journal Issue: C; Related Information: NECCES partners with Stony Brook University (lead); Argonne National Laboratory; Binghamton University; Brookhaven National University; University of California, San Diego; University of Cambridge, UK; Lawrence Berkeley National Laboratory; Massachusetts Institute of Technology; University of Michigan; Rutgers University; Journal ID: ISSN 0927-0256
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; energy storage (including batteries and capacitors); defects; charge transport; materials and chemistry by design; synthesis (novel materials)
Citation Formats
Yu, Hui-Chia, Choe, Min-Ju, Amatucci, Glenn G., Chiang, Yet-Ming, and Thornton, K. Smoothed Boundary Method for simulating bulk and grain boundary transport in complex polycrystalline microstructures. United States: N. p., 2016.
Web. doi:10.1016/j.commatsci.2016.04.028.
Yu, Hui-Chia, Choe, Min-Ju, Amatucci, Glenn G., Chiang, Yet-Ming, & Thornton, K. Smoothed Boundary Method for simulating bulk and grain boundary transport in complex polycrystalline microstructures. United States. https://doi.org/10.1016/j.commatsci.2016.04.028
Yu, Hui-Chia, Choe, Min-Ju, Amatucci, Glenn G., Chiang, Yet-Ming, and Thornton, K. Thu .
"Smoothed Boundary Method for simulating bulk and grain boundary transport in complex polycrystalline microstructures". United States. https://doi.org/10.1016/j.commatsci.2016.04.028. https://www.osti.gov/servlets/purl/1387836.
@article{osti_1387836,
title = {Smoothed Boundary Method for simulating bulk and grain boundary transport in complex polycrystalline microstructures},
author = {Yu, Hui-Chia and Choe, Min-Ju and Amatucci, Glenn G. and Chiang, Yet-Ming and Thornton, K.},
abstractNote = {Grain boundaries have a major impact on material properties, but explicit consideration of the complex geometries of grain structures in simulations poses a challenge. In this paper, we present a general method for incorporating the effect of grain boundaries based on the Smoothed Boundary Method (SBM). By using multiple domain parameters to define the domains of different grains, this method circumvents time-consuming mesh generation steps that are associated with finite element calculations involving complex microstructures. To validate the approach, we evaluate the accuracy of the SBM against the sharp interface method. The capabilities of this approach were demonstrated through simulations of surface and grain boundary diffusion, as well as those of electrochemical impedance spectroscopy. We conclude this method is applicable to many material systems in which grain boundaries play a crucial role.},
doi = {10.1016/j.commatsci.2016.04.028},
journal = {Computational Materials Science},
number = C,
volume = 121,
place = {United States},
year = {Thu May 05 00:00:00 EDT 2016},
month = {Thu May 05 00:00:00 EDT 2016}
}
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- Progress in Energy, Vol. 1, Issue 1