First-Principles Thermodynamics of Coherent Interfaces in Samarium-Doped Ceria Nanoscale Superlattices
- 27 June 2007
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 98 (26), 266101
- https://doi.org/10.1103/physrevlett.98.266101
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 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.
Keywords
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