A critical assessment of interatomic potentials for ceria with application to its elastic properties

Haixuan Xu, Rakesh K. Behera, Yanli Wang, Fereshteh Ebrahimi, Susan B. Sinnott, Eric D. Wachsman, Simon R. Phillpot

Research output: Contribution to journalArticle

37 Citations (Scopus)

Abstract

We critically assess the materials fidelity of six interatomic potentials for ceria, based on predicted lattice constants, thermal expansion, chemical expansion, dielectric properties, oxygen migration energy and mechanical properties. While, no potential can reproduce all fundamental properties, the Gotte (2007) and Grimes potentials display the combination of highest fidelity with the widest range of applicability. The simulations show that sub-stoichiometry leads to a significant softening of the elastic constant, which is consistent with the experimental results. Similar results are observed for doped-ceria systems.

Original languageEnglish (US)
Pages (from-to)551-556
Number of pages6
JournalSolid State Ionics
Volume181
Issue number11-12
DOIs
StatePublished - Apr 29 2010

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Cerium compounds
elastic properties
Elastic constants
Stoichiometry
Dielectric properties
Lattice constants
Thermal expansion
Oxygen
softening
Mechanical properties
dielectric properties
stoichiometry
thermal expansion
mechanical properties
expansion
oxygen
simulation
energy

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics

Cite this

Xu, Haixuan ; Behera, Rakesh K. ; Wang, Yanli ; Ebrahimi, Fereshteh ; Sinnott, Susan B. ; Wachsman, Eric D. ; Phillpot, Simon R. / A critical assessment of interatomic potentials for ceria with application to its elastic properties. In: Solid State Ionics. 2010 ; Vol. 181, No. 11-12. pp. 551-556.
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Xu, H, Behera, RK, Wang, Y, Ebrahimi, F, Sinnott, SB, Wachsman, ED & Phillpot, SR 2010, 'A critical assessment of interatomic potentials for ceria with application to its elastic properties', Solid State Ionics, vol. 181, no. 11-12, pp. 551-556. https://doi.org/10.1016/j.ssi.2010.02.023

A critical assessment of interatomic potentials for ceria with application to its elastic properties. / Xu, Haixuan; Behera, Rakesh K.; Wang, Yanli; Ebrahimi, Fereshteh; Sinnott, Susan B.; Wachsman, Eric D.; Phillpot, Simon R.

In: Solid State Ionics, Vol. 181, No. 11-12, 29.04.2010, p. 551-556.

Research output: Contribution to journalArticle

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