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Segregation-induced grain boundary electrical potential in ionic oxide materials: A first principles model

AuthorsGómez-García, D. ; Meléndez, J. J.; González-Romero, R. L.; Domínguez Rodríguez, Arturo
Issue Date2010
CitationActa Materialia 58: 6404- 6410 (2010)
AbstractA first principles continuum analytical model for cationic segregation to the grain boundaries in complex ceramic oxides is presented. The model permits one to determine the electric charge density and the segregation-induced electric potential profiles through the grain and can be extrapolated to the range of nanostructured grain sizes. The theoretical predictions are compared with existing data for yttria-stabilized tetragonal zirconia polycrystals. The implications for physical properties (mainly high temperature plasticity and hardening behaviour) are then discussed. © 2010 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
Identifiersdoi: 10.1016/j.actamat.2010.08.002
issn: 1359-6454
Appears in Collections:(ICMS) Artículos
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