Phase stability and electronic structures of YbAl3−xMx (M = Mg, Cu, Zn, In and Sn) studied by first-principles calculations

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.