First-principles thermodynamics of coherent interfaces in samarium-doped ceria nanoscale superlattices.
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.
van de Walle
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Engineering and Applied Science Division, California Institute of Technology, Pasadena, California 91125, USA. avdw@alum.mit.edu
Ellis
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