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

doi:10.1016/j.ssi.2010.02.023

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 journal › Article › peer-review

44 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 language	English
Pages (from-to)	551-556
Number of pages	6
Journal	Solid State Ionics
Volume	181
Issue number	11-12
DOIs	https://doi.org/10.1016/j.ssi.2010.02.023
State	Published - Apr 29 2010
Externally published	Yes

Funding

This work was supported by NASA under the grant NAG3-2930 and by DOE through the High Temperature Electrochemistry Center at the University of Florida, Contract No. DE-AC05-76RL01830 .

Funders	Funder number
U.S. Department of Energy
National Aeronautics and Space Administration	NAG3-2930

Keywords

Ceria
Elastic properties
Interatomic potentials
Mechanical properties
Molecular dynamics
Simulation
Solid-oxide fuel cell

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

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10.1016/j.ssi.2010.02.023

Cite this

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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.",

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AU - Behera, Rakesh K.

AU - Wang, Yanli

AU - Ebrahimi, Fereshteh

AU - Sinnott, Susan B.

AU - Wachsman, Eric D.

AU - Phillpot, Simon R.

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N2 - 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.

AB - 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.

KW - Ceria

KW - Elastic properties

KW - Interatomic potentials

KW - Mechanical properties

KW - Molecular dynamics

KW - Simulation

KW - Solid-oxide fuel cell

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JO - Solid State Ionics

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ER -

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

Abstract

Funding

Keywords

UN SDGs

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