Published June 29, 2007
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Journal Article
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First-Principles Thermodynamics of Coherent Interfaces in Samarium-Doped Ceria Nanoscale Superlattices
- Creators
-
van de Walle, A.
- Ellis, D. E.
Abstract
Nanoscale superlattices of samarium-doped ceria layers with varying doping levels have been recently proposed as a novel fuel cell electrolyte. We calculate the equilibrium composition profile across the coherent {100} interfaces present in this system using lattice-gas Monte Carlo simulations with long-range interactions determined from electrostatics and short-range interactions obtained from ab initio calculations. These simulations reveal the formation of a diffuse, nonmonotonic, and surprisingly wide (11 nm at 400 K) interface composition profile, despite the absence of space charge regions.
Additional Information
©2007 The American Physical Society (Received 7 March 2007; published 27 June 2007) This material is based upon work supported by the Department of Energy under Grant No. DE-FG02-05ER46255. This research was supported in part by the National Science Foundation through TeraGrid resources provided by SDSC and NCSA under Grants No. DMR050013N and No. DMR070025T.Files
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Additional details
- Eprint ID
- 8185
- Resolver ID
- CaltechAUTHORS:WALprl07
- Created
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2007-07-31Created from EPrint's datestamp field
- Updated
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2023-01-19Created from EPrint's last_modified field