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First-Principles Thermodynamics of Coherent Interfaces in Samarium-Doped Ceria Nanoscale Superlattices

van de Walle, A. and Ellis, D. E. (2007) First-Principles Thermodynamics of Coherent Interfaces in Samarium-Doped Ceria Nanoscale Superlattices. Physical Review Letters, 98 (26). Art. No. 266101. ISSN 0031-9007. doi:10.1103/PhysRevLett.98.266101.

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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.

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van de Walle, A.0000-0002-3415-1494
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.
Issue or Number:26
Record Number:CaltechAUTHORS:WALprl07
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:8185
Deposited By: Archive Administrator
Deposited On:31 Jul 2007
Last Modified:19 Jan 2023 19:21

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