TY - JOUR
T1 - Communication
T2 - Different behavior of Young's modulus and fracture strength of CeO2: Density functional theory calculations
AU - Sakanoi, Ryota
AU - Shimazaki, Tomomi
AU - Xu, Jingxiang
AU - Higuchi, Yuji
AU - Ozawa, Nobuki
AU - Sato, Kazuhisa
AU - Hashida, Toshiyuki
AU - Kubo, Momoji
PY - 2014/3/28
Y1 - 2014/3/28
N2 - In this Communication, we use density functional theory (DFT) to examine the fracture properties of ceria (CeO2), which is a promising electrolyte material for lowering the working temperature of solid oxide fuel cells. We estimate the stress-strain curve by fitting the energy density calculated by DFT. The calculated Young's modulus of 221.8 GPa is of the same order as the experimental value, whereas the fracture strength of 22.7 GPa is two orders of magnitude larger than the experimental value. Next, we combine DFT and Griffith theory to estimate the fracture strength as a function of a crack length. This method produces an estimated fracture strength of 0.467 GPa, which is of the same order as the experimental value. Therefore, the fracture strength is very sensitive to the crack length, whereas the Young's modulus is not.
AB - In this Communication, we use density functional theory (DFT) to examine the fracture properties of ceria (CeO2), which is a promising electrolyte material for lowering the working temperature of solid oxide fuel cells. We estimate the stress-strain curve by fitting the energy density calculated by DFT. The calculated Young's modulus of 221.8 GPa is of the same order as the experimental value, whereas the fracture strength of 22.7 GPa is two orders of magnitude larger than the experimental value. Next, we combine DFT and Griffith theory to estimate the fracture strength as a function of a crack length. This method produces an estimated fracture strength of 0.467 GPa, which is of the same order as the experimental value. Therefore, the fracture strength is very sensitive to the crack length, whereas the Young's modulus is not.
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U2 - 10.1063/1.4869515
DO - 10.1063/1.4869515
M3 - Article
AN - SCOPUS:84897486857
VL - 140
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 12
M1 - 121102
ER -