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A systematic ab initio study of vacancy formation energy, diffusivity, and ionic conductivity of Ln2NiO4+δ (Ln=La, Nd, Pr)

hal.structure.identifierWorcester Polytechnic Institute
dc.contributor.authorYANG, Songge
hal.structure.identifierWorcester Polytechnic Institute
dc.contributor.authorLIU, Guangchen
hal.structure.identifierNational Energy Technology Laboratory
hal.structure.identifierNETL Support Contractor
dc.contributor.authorLEE, Yueh-Lin
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorBASSAT, Jean-Marc.
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorGAMON, Jacinthe
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorVILLESUZANNE, Antoine
hal.structure.identifierSaint-Gobain Research North America
dc.contributor.authorPIETRAS, John
hal.structure.identifierInstitute for Materials Research and Innovation
dc.contributor.authorZHOU, Xiao-Dong
hal.structure.identifierWorcester Polytechnic Institute
dc.contributor.authorZHONG, Yu
dc.date.issued2023
dc.identifier.issn0378-7753
dc.description.abstractEnThis 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.isoen
dc.publisherElsevier
dc.title.enA systematic ab initio study of vacancy formation energy, diffusivity, and ionic conductivity of Ln2NiO4+δ (Ln=La, Nd, Pr)
dc.typeArticle de revue
dc.identifier.doi10.1016/j.jpowsour.2023.233200
dc.subject.halChimie/Matériaux
bordeaux.journalJournal of Power Sources
bordeaux.page233200
bordeaux.volume576
bordeaux.peerReviewedoui
hal.identifierhal-04112388
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-04112388v1
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