TY - JOUR
T1 - Smoothed Boundary Method for simulating bulk and grain boundary transport in complex polycrystalline microstructures
AU - Yu, Hui Chia
AU - Choe, Min Ju
AU - Amatucci, Glenn G.
AU - Chiang, Yet Ming
AU - Thornton, K.
N1 - Funding Information:
This material is based upon work supported as part of the NorthEast Center for Chemical Energy Storage, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under Award Number DE-SC0012583 . Computational resources were provided by the Extreme Science and Engineering Discovery Environment (XSEDE [36] ) (allocation No. TG-DMR110007), which is supported by National Science Foundation – United States grant number ACI-1053575 , by the National Energy Research Scientific Computing Center (NERSC) , a DOE Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231 , and also by the University of Michigan Advanced Research Computing .
Publisher Copyright:
© 2016 Elsevier B.V. All rights reserved.
PY - 2016/8/1
Y1 - 2016/8/1
N2 - 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. This method is applicable to many material systems in which grain boundaries play a crucial role.
AB - 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. This method is applicable to many material systems in which grain boundaries play a crucial role.
KW - Complex microstructure
KW - Diffuse interface method
KW - EIS
KW - Grain boundary diffusion
KW - Smoothed Boundary Method
KW - Surface diffusion
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U2 - 10.1016/j.commatsci.2016.04.028
DO - 10.1016/j.commatsci.2016.04.028
M3 - Article
AN - SCOPUS:84966455243
VL - 121
SP - 14
EP - 22
JO - Computational Materials Science
JF - Computational Materials Science
SN - 0927-0256
ER -