Journal Article

FZJ-2020-04295

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Ionic and thermal conductivity of pure and doped ceria by molecular dynamics

Grieshammer, S. P. (Corresponding author)FZJ* ; Momenzadeh, L. ; Belova, I. V. ; Murch, G. E.

2020
Elsevier Science Amsterdam [u.a.]

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Please use a persistent id in citations: http://hdl.handle.net/2128/26457  doi:10.1016/j.ssi.2020.115424

Abstract: Numerous parametrizations of pair potentials have been developed to investigate various properties of pure and doped ceria in recent decades. In this paper, we assess frequently applied sets of pair potentials for pure and gadolinia doped ceria with respect to the prediction of the bulk properties lattice parameter, bulk modulus, and thermal expansion coefficient as well as defect properties including defect formation energies, defect interactions and anion migration energy. We furthermore apply molecular dynamics simulations to obtain the thermal and ionic conductivity of the material using the Green-Kubo and electric field methods, respectively. We found that none of the applied potentials is able to reproduce all of the monitored properties correctly. Nonetheless, we provide a recommendation of suitable potential sets for different applications.

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Contributing Institute(s):

1. Helmholtz-Institut Münster Ionenleiter für Energiespeicher (IEK-12)

Research Program(s):

1. 131 - Electrochemical Storage (POF3-131) (POF3-131)

Appears in the scientific report 2020

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Database coverage:
; ; ; Clarivate Analytics Master Journal List ; Current Contents - Electronics and Telecommunications Collection ; Current Contents - Physical, Chemical and Earth Sciences ; Ebsco Academic Search ; Essential Science Indicators ; IF < 5 ; JCR ; Nationallizenz ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Web of Science Core Collection

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