NDLI: A blend of first-principles and kinetic lattice Monte Carlo computation to optimize samarium-doped ceria

Content Provider	Springer Nature Link
Author	Dholabhai, Pratik P. Adams, James B.
Copyright Year	2012
Abstract	Solid oxide fuel cells (SOFCs) have been acknowledged as a possible future source for clean and efficient electric power generation. One of the most important goals in the SOFCs research is to decrease the operating temperature, which in turn will improve the stability and decrease the cost of various components enabling its widespread utilization. For realizing the aforementioned goal, it is imperative to identify suitable electrolyte materials that show enhanced conductivity in the intermediate temperature range (773–1,073 K). Sm-doped ceria (SDC) is considered a promising candidate for use as an electrolyte material for SOFC operation in intermediate temperature range due to the high oxygen ion conductivity. In this article, we present a theoretical investigation using first-principles and kinetic lattice Monte Carlo (KLMC) computations to highlight the trends in oxygen ion conductivity as a function of dopant content and temperature in SDC. Using first-principles calculations, oxygen vacancy formation and migration were examined at first, second, and third nearest neighbor positions to a Sm ion. The activation energies for oxygen vacancy migration along various pathways in SDC computed using first-principles were used as input to the KLMC model to study vacancy mediated diffusion. SDC with 20 % mole fraction of dopant content yields the maximum conductivity, which is in very good agreement with experimentally identified compositions. Rationale for increase in conductivity as a function of increase in dopant content and subsequent decrease in conductivity at higher dopant fractions in SDC is presented. This combined methodology of first-principles and KLMC computations is a useful tool for the design and identification of various ceria-based electrolyte materials used in SOFCs.
Starting Page	7530
Ending Page	7541
Page Count	12
File Format	PDF
ISSN	00222461
Journal	Journal of Materials Science
Volume Number	47
Issue Number	21
e-ISSN	15734803
Language	English
Publisher	Springer US
Publisher Date	2012-03-24
Publisher Place	Boston
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Characterization and Evaluation of Materials Crystallography Mechanics Materials Science Polymer Sciences Continuum Mechanics and Mechanics of Materials
Content Type	Text
Resource Type	Article
Subject	Ceramics and Composites Mechanics of Materials Mechanical Engineering Polymers and Plastics

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