TY - JOUR
T1 - The effect of grain-size on fracture of polycrystalline silicon carbide
T2 - A multiscale analysis using a molecular dynamics-peridynamics framework
AU - Gur, Sourav
AU - Sadat, Mohammad Rafat
AU - Frantziskonis, George N.
AU - Bringuier, Stefan
AU - Zhang, Lianyang
AU - Muralidharan, Krishna
N1 - Publisher Copyright:
© 2018
PY - 2019/3
Y1 - 2019/3
N2 - A robust atomistic to mesoscale computational multiscale/multiphysics modeling framework that explicitly takes into account atomic-scale descriptions of grain-boundaries, is implemented to examine the interplay between grain-size and fracture of polycrystalline cubic silicon carbide (3C-SiC). A salient feature of the developed framework is the establishment of scale-parity between the chosen atomistic and the mesoscale methods namely molecular dynamics (MD) and peridynamics (PD) respectively, which enables the ability to model the effect of the underlying microstructure as well as obtain relevant new insights into the role of grain-size on the ensuing mechanical response of 3C-SiC. Material properties such as elastic modulus, and fracture toughness of single crystals and bicrystals of various orientations are obtained from MD simulations, and using appropriate statistical analysis, MD derived properties are interfaced with PD simulations, resulting in mesoscale simulations that accurately predict the role of grain-size on failure strength, fracture energy, elastic modulus, fracture toughness, and tensile toughness of polycrystalline 3C-SiC. In particular, it is seen that the fracture strength follows a Hall-Petch law with respect to grain-size variations, while mode-I fracture toughness increases with increasing grain-size, consistent with available literature on brittle fracture of polycrystalline materials. Equally importantly, the developed MD-PD multiscale/multiphysics framework represents an important step towards developing materials modeling paradigms that can provide a comprehensive and predictive description of the microstructure-property-performance interplay in solid-state materials.
AB - A robust atomistic to mesoscale computational multiscale/multiphysics modeling framework that explicitly takes into account atomic-scale descriptions of grain-boundaries, is implemented to examine the interplay between grain-size and fracture of polycrystalline cubic silicon carbide (3C-SiC). A salient feature of the developed framework is the establishment of scale-parity between the chosen atomistic and the mesoscale methods namely molecular dynamics (MD) and peridynamics (PD) respectively, which enables the ability to model the effect of the underlying microstructure as well as obtain relevant new insights into the role of grain-size on the ensuing mechanical response of 3C-SiC. Material properties such as elastic modulus, and fracture toughness of single crystals and bicrystals of various orientations are obtained from MD simulations, and using appropriate statistical analysis, MD derived properties are interfaced with PD simulations, resulting in mesoscale simulations that accurately predict the role of grain-size on failure strength, fracture energy, elastic modulus, fracture toughness, and tensile toughness of polycrystalline 3C-SiC. In particular, it is seen that the fracture strength follows a Hall-Petch law with respect to grain-size variations, while mode-I fracture toughness increases with increasing grain-size, consistent with available literature on brittle fracture of polycrystalline materials. Equally importantly, the developed MD-PD multiscale/multiphysics framework represents an important step towards developing materials modeling paradigms that can provide a comprehensive and predictive description of the microstructure-property-performance interplay in solid-state materials.
KW - 3C-SiC
KW - Grain boundaries
KW - Molecular dynamics
KW - Multiscale modeling
KW - Peridynamics
KW - Polycrystalline
UR - http://www.scopus.com/inward/record.url?scp=85058824556&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=85058824556&partnerID=8YFLogxK
U2 - 10.1016/j.commatsci.2018.12.038
DO - 10.1016/j.commatsci.2018.12.038
M3 - Article
AN - SCOPUS:85058824556
VL - 159
SP - 341
EP - 348
JO - Computational Materials Science
JF - Computational Materials Science
SN - 0927-0256
ER -