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-S_Mg > Y-I > Sc-I > Mg₂Pb > Y-S_Mg. Furthermore, the anisotropy of the minimum thermal conductivity was discussed by the Clarke’s and the Cahill’s models.

中文翻译：

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从第一性原理计算了解Y，Sc掺杂Mg ₂ Pb的结构稳定性，弹性各向异性和热导率

在这项工作中，我们使用第一性原理计算来探索稀土元素RE（RE = Sc，Y）掺杂对Mg ₂ Pb的弹性，声速和热导率的影响。计算结果表明，RE（RE = Sc，Y）掺杂会导致Mg ₂ Pb从脆性变为延性。探索了Mg ₂ Pb和掺杂体系的力学各向异性，结果表明，弹性模量的各向异性顺序为Sc-S _Mg > YI> Sc-I> Mg ₂ Pb> YS _Mg。此外，通过Clarke和Cahill模型讨论了最小热导率的各向异性。