First-principles study of the lattice strain effects on the ionic migration barrier of sm-doped ceria

Musa Alaydrus, Mamoru Sakaue, Susan M. Aspera, Triati D.K. Wungu, Tran P.T. Linh, Hideaki Kasai, Tatsumi Ishihara

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2 Citations (Scopus)

Abstract

Recent experiments on thin films and hetero-structures of ionically conducting oxides have indicated to an enhancement of oxygen ion conduction typically ascribed to strain-related effects. We performed first-principles calculations to investigate the effects of biaxial lattice strain on the oxygen anion diffusivity in Sm2O3 doped CeO2 (SDC). The oxygen ion migration paths and barriers in SDC as functions of lattice strain were assessed computationally using density functional theory (DFT) with U correction and climbing image nudged elastic band (CI-NEB) method. Our current results indicate that both expansive and compressive strains lead to decreases in the ionic migration barriers.

Original languageEnglish
Pages (from-to)2733-2739
Number of pages7
JournalECS Transactions
Volume57
Issue number1
DOIs
Publication statusPublished - 2013

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Cerium compounds
Oxygen
Ions
Density functional theory
Negative ions
Thin films
Oxides
Experiments

All Science Journal Classification (ASJC) codes

  • Engineering(all)

Cite this

Alaydrus, M., Sakaue, M., Aspera, S. M., Wungu, T. D. K., Linh, T. P. T., Kasai, H., & Ishihara, T. (2013). First-principles study of the lattice strain effects on the ionic migration barrier of sm-doped ceria. ECS Transactions, 57(1), 2733-2739. https://doi.org/10.1149/05701.2733ecst

First-principles study of the lattice strain effects on the ionic migration barrier of sm-doped ceria. / Alaydrus, Musa; Sakaue, Mamoru; Aspera, Susan M.; Wungu, Triati D.K.; Linh, Tran P.T.; Kasai, Hideaki; Ishihara, Tatsumi.

In: ECS Transactions, Vol. 57, No. 1, 2013, p. 2733-2739.

Research output: Contribution to journalArticle

Alaydrus, Musa ; Sakaue, Mamoru ; Aspera, Susan M. ; Wungu, Triati D.K. ; Linh, Tran P.T. ; Kasai, Hideaki ; Ishihara, Tatsumi. / First-principles study of the lattice strain effects on the ionic migration barrier of sm-doped ceria. In: ECS Transactions. 2013 ; Vol. 57, No. 1. pp. 2733-2739.
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