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Density Functional Analysis of Fluorite-Structured (Ce, Zr)O2/CeO2 Interfaces

Journal of Physical Chemistry C

Weck, Philippe F.; Juan, Pierre-Alexandre; Dingreville, Remi; Kim, Eunja

The structures and properties of Ce1-xZrxO2 (x = 0-1) solid solutions, selected Ce1-xZrxO2 surfaces, and Ce1-xZrxO2/CeO2 interfaces were computed within the framework of density functional theory corrected for strong electron correlation (DFT+U). The calculated Debye temperature increases steadily with Zr content in (Ce, Zr)O2 phases, indicating a significant rise in microhardness from CeO2 to ZrO2, without appreciable loss in ductility as the interfacial stoichiometry changes. Surface energy calculations for the low-index CeO2(111) and (110) surfaces show limited sensitivity to strong 4f-electron correlation. The fracture energy of Ce1-xZrxO2(111)/CeO2(111) increases markedly with Zr content, with a significant decrease in energy for thicker Ce1-xZrxO2 films. These findings suggest the crucial role of Zr acting as a binder at the Ce1-xZrxO2/CeO2 interfaces, due to the more covalent character of Zr-O bonds compared to Ce-O. The impact of surface relaxation upon interface cracking was assessed and found to reach a maximum for Ce0.25Zr0.75O2/CeO2 interfaces.

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TYPE Journal Article YEAR 2017
DOIOSTIScopus

Mechanics of finite cracks in dissimilar anisotropic elastic media considering interfacial elasticity

Journal of the Mechanics and Physics of Solids

Dingreville, Remi; Juan, Pierre-Alexandre

Interfacial crack fields and singularities in bimaterial interfaces (i.e., grain boundaries or dissimilar materials interfaces) are considered through a general formulation for two-dimensional (2-D) anisotropic elasticity while accounting for the interfacial structure by means of an interfacial elasticity paradigm. The interfacial elasticity formulation introduces boundary conditions that are effectively equivalent to those for a weakly bounded interface. This formalism considers the 2-D crack-tip elastic fields using complex variable techniques. While the consideration of the interfacial elasticity does not affect the order of the singularity, it modifies the oscillatory effects associated with problems involving interface cracks. Constructive or destructive “interferences” are directly affected by the interface structure and its elastic response. This general formulation provides an insight on the physical significance and the obvious coupling between the interface structure and the associated mechanical fields in the vicinity of the crack tip.

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TYPE Journal Article YEAR 2017
DOIOSTIScopus
Results 201–225 of 304
Results 201–225 of 304