First-principles thermodynamics of coherent interfaces in samarium-doped ceria nanoscale superlattices

A. Van De Walle*, D. E. Ellis

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

24 Scopus citations

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 languageEnglish (US)
Article number266101
JournalPhysical review letters
Volume98
Issue number26
DOIs
StatePublished - Jun 27 2007

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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