Lim, Dae-Kwang Kwak, No Woo Kim, Ji-Su Kim, Hyunseung Kim, Byung-Kook Kim, Yeong-Cheol Jung, WooChul 2024-01-19T13:32:40Z 2024-01-19T13:32:40Z 2022-01-25 2021-10-15 1359-6454 https://pubs.kist.re.kr/handle/201004/116255 Cation diffusion in ceria is of significant importance in many fundamental processes, but the mechanism by which 3d-transition metals migrate in ceria has not yet been elucidated. Here, we select Ni as a rep-resentative transition metal and combine experimental and theoretical analyses to determine where Ni is located in ceria and how it migrates. Bulk Ce0.995Sm0.005O1.9975-delta pellets are prepared with a sputtered NiO source on top, and the diffusion coefficient of the Ni impurity is measured at temperatures from 1250 to 1350 degrees C by analyzing the depth profiles of Ni via time-of-flight secondary ion mass spectrometry. In addition, corresponding activation enthalpy values for Ni diffusion when Ni is present in substitutional and interstitial sites are calculated by density functional theory and compared with the measured values. We reveal that the diffusion of Ni impurity mainly occurs via the interstitial mechanism in ceria and propose an atomic-scale interpretation of Ni migration. (C) 2021 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved. English Elsevier BV Ni diffusion in ceria lattice: A combined experimental and theoretical study Article 10.1016/j.actamat.2021.117252 1 Acta Materialia, v.219 Acta Materialia 219 N scie scopus 000706867800009 2-s2.0-85113581354 Materials Science, Multidisciplinary Metallurgy & Metallurgical Engineering Materials Science Metallurgy & Metallurgical Engineering Article TOTAL-ENERGY CALCULATIONS DOPED CERIA THIN-FILMS PARTIAL OXIDATION CATION DIFFUSION OXIDE TEMPERATURE CEO2 METHANE NICKEL Cerium oxide(CeO2) Bulk diffusion Thin film Interstitial diffusion ToF-SIMS