Phase stability and electronic structures of YbAl3−xMx (M = Mg, Cu, Zn, In and Sn) studied by first-principles calculations |
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| Authors: | Jian Zhou Zhimei Sun Xuan Cheng Ying Zhang |
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| Affiliation: | aDepartment of Materials Science and Engineering, College of Materials, Xiamen University, No.422 Siming South Road, Xiamen, Fujian 361005, P.R. China |
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| Abstract: | YbAl3 is a potential thermoelectric (TE) material to be used in TE power generator utilizing waste heat sources. This work systematically investigated the alloying behavior of M in YbAl3−xMx (M = Mg, Cu, Zn, In and Sn) and their electronic structures by first-principles calculations. The solubility of alloying elements M and phase stability of YbAl3−xMx were studied by analyzing the elastic constants, formation and cohesive energies. The results show that Mg, In and Sn are the effective alloying elements for preparing YbAl3−xMx solid solutions, which are helpful for improving TE properties of YbAl3. |
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| Keywords: | A. Rare-earth intermetallics E. Ab initio calculations G. Thermoelectric power generation |
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