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

Research output: Contribution to journalArticle

3 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

All Science Journal Classification (ASJC) codes

  • Engineering(all)

Fingerprint Dive into the research topics of 'First-principles study of the lattice strain effects on the ionic migration barrier of sm-doped ceria'. Together they form a unique fingerprint.

  • 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