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

被引：0
|
作者：
Chen, Zhuo [1 ]
Yang, Jiong [2 ]
机构：
[1] Chinese Acad Sci, Shanghai Inst Ceram, 1295 Dingxi Rd, Shanghai 200050, Peoples R China
[2] Univ Washington, Mat ScI & Engn Dept, Seattle, WA 98195 USA
来源：
MATERIALS FOR ENERGY CONVERSION AND STORAGE | 2012年 / 519卷
基金：
中国国家自然科学基金;
关键词：
Thermoelectric; Fe-substituted; first-principle method; filling fraction limit;
D O I：
10.4028/www.scientific.net/KEM.519.169
中图分类号：
TE [石油、天然气工业]; TK [能源与动力工程];
学科分类号：
0807 ; 0820 ;
摘要：
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 BayFe4xCo4-4xSb12 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 similar to 50%. The most stable composition of the BayFe4xCo4-4xSb12 is expected to be BaFe(2.8)Co(1.2)Sbi(12).
引用
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页码：169 / +
页数：2
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