Theoretical Study of the Filling Fraction Limit of Fe-Substituted Ba-Filled Skutterudite BayFe4xCo4-4xSb12

Zhuo Chen; Jiong Yang

doi:10.4028/www.scientific.net/KEM.519.169

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HomeKey Engineering MaterialsKey Engineering Materials Vol. 519Theoretical Study of the Filling Fraction Limit of...

Theoretical Study of the Filling Fraction Limit of Fe-Substituted Ba-Filled Skutterudite Ba_yFe_4xCo_4-4xSb₁₂

Abstract:

Theoretical study of the filling fraction limit (FFL) of the Fe-substituted Ba-filled skutterudite was carried out via first principle method calculations. The lattice constant of Ba_yFe_4xCo_4-4xSb₁₂ increases with the Ba filling fraction under fixed Fe content while it does not simply increases with Fe content under fixed Ba filling fraction. The FFL is determined by the competition between the formation of filled skutterudite phases and the corresponding secondary phases. The FFL of Ba in the Fe-substituted CoSb3 skutterudites increases monotonically from 37.5% with Fe content of 0 to 100% with Fe content of ~50%. The most stable composition of the Ba_yFe_4xCo_4-4xSb₁₂is expected to be Ba_yFe_2.8Co_1.2Sb₁₂.

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Key Engineering Materials (Volume 519)

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169-173

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https://doi.org/10.4028/www.scientific.net/KEM.519.169

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July 2012

Authors:

Zhuo Chen, Jiong Yang

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Fe-Substituted, Filling Fraction Limit, First-Principle Method, Thermoelectric

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