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 -