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Ab initio calculations of mechanical and thermodynamic properties for the B2-based AlRE

โœ Scribed by Xiaoma Tao; Yifang Ouyang; Huashan Liu; Fanjiang Zeng; Yuanping Feng; Zhanpeng Jin


Book ID
116374801
Publisher
Elsevier Science
Year
2007
Tongue
English
Weight
198 KB
Volume
40
Category
Article
ISSN
0927-0256

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The thermodynamic stabilities of alkaline earth (Ca, Sr and Ba), and rare earth (La, Ce and Yb), filled CoSb 3 skutterudites have been studied using a plane-wave density functional method. By combining the formation energy of inserting an impurity into the intrinsic void of CoSb 3 and that of second