A systematic ab initio study of vacancy formation energy, diffusivity, and ionic conductivity of Ln2NiO4+δ (Ln=La, Nd, Pr)
hal.structure.identifier | Worcester Polytechnic Institute | |
dc.contributor.author | YANG, Songge | |
hal.structure.identifier | Worcester Polytechnic Institute | |
dc.contributor.author | LIU, Guangchen | |
hal.structure.identifier | National Energy Technology Laboratory | |
hal.structure.identifier | NETL Support Contractor | |
dc.contributor.author | LEE, Yueh-Lin | |
hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
dc.contributor.author | BASSAT, Jean-Marc. | |
hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
dc.contributor.author | GAMON, Jacinthe | |
hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
dc.contributor.author | VILLESUZANNE, Antoine | |
hal.structure.identifier | Saint-Gobain Research North America | |
dc.contributor.author | PIETRAS, John | |
hal.structure.identifier | Institute for Materials Research and Innovation | |
dc.contributor.author | ZHOU, Xiao-Dong | |
hal.structure.identifier | Worcester Polytechnic Institute | |
dc.contributor.author | ZHONG, Yu | |
dc.date.issued | 2023 | |
dc.identifier.issn | 0378-7753 | |
dc.description.abstractEn | This study systematically investigates the vacancy formation energy, diffusivity, and ionic conductivity of the Ln2NiO4+δ (Ln=La, Nd, Pr, and δ=0.125) compound using the ab initio approach. Specifically, the impact of thermal expansion on the oxygen transport properties is considered, using a combination of quasi-harmonic approximation (QHA) and a linear regression model to study and reproduce the temperature-dependent properties of Ln2NiO4+δ. Overall, the predictions are in excellent agreement with previous theoretical studies in the literature. It is confirmed that the ionic transport properties of the Ln2NiO4+δ are not dominated by oxygen vacancy diffusion due to the high vacancy formation energy. Additionally, the interstitialcy | |
dc.language.iso | en | |
dc.publisher | Elsevier | |
dc.title.en | A systematic ab initio study of vacancy formation energy, diffusivity, and ionic conductivity of Ln2NiO4+δ (Ln=La, Nd, Pr) | |
dc.type | Article de revue | |
dc.identifier.doi | 10.1016/j.jpowsour.2023.233200 | |
dc.subject.hal | Chimie/Matériaux | |
bordeaux.journal | Journal of Power Sources | |
bordeaux.page | 233200 | |
bordeaux.volume | 576 | |
bordeaux.peerReviewed | oui | |
hal.identifier | hal-04112388 | |
hal.version | 1 | |
hal.popular | non | |
hal.audience | Internationale | |
hal.origin.link | https://hal.archives-ouvertes.fr//hal-04112388v1 | |
bordeaux.COinS | ctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Journal%20of%20Power%20Sources&rft.date=2023&rft.volume=576&rft.spage=233200&rft.epage=233200&rft.eissn=0378-7753&rft.issn=0378-7753&rft.au=YANG,%20Songge&LIU,%20Guangchen&LEE,%20Yueh-Lin&BASSAT,%20Jean-Marc.&GAMON,%20Jacinthe&rft.genre=article |
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