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 journalArticlepeer-review

40 Scopus citations

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

All Science Journal Classification (ASJC) codes

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

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