Communication: Different behavior of Young's modulus and fracture strength of CeO2: Density functional theory calculations

Ryota Sakanoi, Tomomi Shimazaki, Jingxiang Xu, Yuji Higuchi, Nobuki Ozawa, Kazuhisa Sato, Toshiyuki Hashida, Momoji Kubo

Research output: Contribution to journalArticlepeer-review

10 Citations (Scopus)

Abstract

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.

Original languageEnglish
Article number121102
JournalJournal of Chemical Physics
Volume140
Issue number12
DOIs
Publication statusPublished - 2014 Mar 28

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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