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

被引：25

作者：

Bao, Longke ^{[1
]}

Kong, Zhuangzhuang ^{[1
]}

Qu, Deyi ^{[1
]}

Duan, Yonghua ^{[1
]}

机构：

[1] Kunming Univ Sci & Technol, Fac Mat Sci & Engn, Kunming 650093, Yunnan, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2020年 / 756卷

基金：

中国国家自然科学基金;

关键词：

First-principles calculations; Mg2Pb; Doping; Anisotropy; Thermal conductivity; MECHANICAL-PROPERTIES; ELECTRONIC-STRUCTURE; PHASE-STABILITY; LIMIT; SEMICONDUCTORS; CRYSTALS; SILICIDE;

D O I：

10.1016/j.cplett.2020.137833

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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-SMg. Furthermore, the anisotropy of the minimum thermal conductivity was discussed by the Clarke's and the Cahill's models.

引用

页数：10

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