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oai:docta.ucm.es:20.500.14352/918832025-08-26T14:50:53Zcom_20.500.14352_14col_20.500.14352_15

Internal Ceramic Reconstruction Weakens Metal−ZrO_2 adhesion Beltrán Fínez, Juan Ignacio Gallego, Silvia Cerdá, Jorge Moya, Serafín Muñoz, Carmen 539.2 Ceramics Defects in solids Interfaces Interfacial structure Surface interactions Física de materiales 2211 Física del Estado Sólido The mechanisms that control at the quantum level the adhesion of metals to ZrO2 are studied on the basis of density functional theory calculations of the Ni/c-ZrO2 interface. Our results indicate that the interface fragility is inherently connected to the ability of the ceramic matrix to locally reconstruct from the stabilized cubic structure toward the more stable low temperature phases. We consider with special detail the impact on the metal−ceramic bonding of the O vacancies and dopants that actually exist in the oxide lattice. Whereas vacancies greatly reduce the adhesion, the presence of dopants of large atomic volume such as Y inhibit the reconstruction of the ceramic, reinforcing the metal−ceramic bonds. Ministerio de Ciencia y Tecnología (España) Consejo Superior de Investigaciones Científicas Depto. de Física de Materiales Fac. de Ciencias Físicas TRUE pub 2024-01-08T17:50:47Z 2024-01-08T17:50:47Z 2004 journal article VoR https://hdl.handle.net/20.500.14352/91883 1520-6106 10.1021/jp047051t 1520-5207 eng info:eu-repo/grantAgreement/MCIN and DGICYT/MAT2003-04278 info:eu-repo/grantAgreement/MCIN and DGICYT/ MAT2001-1596 Beltrán, J.I., Gallego, S., Cerdá, J., Moya, J.S., Muñoz, M.C.: Internal Ceramic Reconstruction Weakens Metal−ZrO 2 Adhesion. J. Phys. Chem. B. 108, 15439-15442 (2004). https://doi.org/10.1021/jp047051t Attribution 4.0 International http://creativecommons.org/licenses/by/4.0/ restricted access application/pdf American Chemical Society