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Atomistic simulation of B-type–fluorite structural relationship and B-type large defect clusters in gadolinia-doped ceria by Bu Wang; Raymond J. Lewis; Alastair N. Cormack is a Materials Science article available to read on EtoBox.

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Because initial reports suggested that the nano-domains found in gadolinia-doped ceria, a material used amongst other things as an electrolyte in solid oxide fuel cells, could have a B-type rare earth oxide structure, atomistic models were developed to incorporate the B-type structure into the host fluorite structure. A oneto-one correspondence was discovered between the cation positions in monoclinic B-type structure and those in the cubic fluorite structure, which allows in principle the incorporated B-type structural element to retain its monoclinic symmetry. Defect energy calculations showed, however, that the incorporation of the gadolinia only becomes favorable when the initial B-type structure was partially converted into the C-type structure, thus suggesting that nano-domains are more likely to adopt a C-type arrangement. The calculations also indicated that oxygen diffusion plays a central role in the B-to C-type phase transition in gadolinia.

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Author

Bu Wang; Raymond J. Lewis; Alastair N. Cormack

Publisher

Elsevier Science; Elsevier ; Elsevier BV (ISSN 0167-2738)

Published

2011

Language

EN

Field

Materials Science (Physical Sciences)