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.
Original language | English (US) |
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Article number | 266101 |
Journal | Physical review letters |
Volume | 98 |
Issue number | 26 |
DOIs | |
State | Published - Jun 27 2007 |
ASJC Scopus subject areas
- Physics and Astronomy(all)