Insight of structural stability, elastic anisotropies and thermal conductivities of Y, Sc doped Mg2Pb from first-principles calculations

In this work, we used the first-principles calculations to explore the effects of rare earth element RE (RE = Sc, Y) doping on the elasticity, sound velocity and thermal conductivity of Mg2Pb. The calculated results revealed that RE (RE = Sc, Y) doping results in Mg2Pb changing from brittleness to ductility. The mechanical anisotropy of Mg2Pb and doping system was explored and the results revealed that the order of anisotropy in elastic modulus is Sc-SMg > Y-I > Sc-I > Mg2Pb > Y-SMg. Furthermore, the anisotropy of the minimum thermal conductivity was discussed by the Clarke's and the Cahill's models.