Insight into anisotropies in mechanical and thermal properties of AGdS2 (A = alkali metals) ternary gadolinium sulfides

被引：26

作者：

Duan, Yonghua ^{[1
]}

Wang, Yong ^{[1
]}

Peng, Mingjun ^{[1
]}

Wang, Kaijun ^{[1
]}

机构：

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

来源：

MATERIALS TODAY COMMUNICATIONS | 2021年 / 26卷

基金：

中国国家自然科学基金;

关键词：

First-principles investigations; Ternary sulfide; Elastic modulus; Thermal conductivity; Anisotropy; RARE-EARTH SULFIDES; ELASTIC PROPERTIES; TRANSITION; CONDUCTIVITY; PREDICTIONS; CERAMICS; CRYSTALS; NALNS2; LIMIT; LU;

D O I：

10.1016/j.mtcomm.2020.101991

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Ternary gadolinium sulfides AGdS(2) (A = alkali metals: Na, K, Rb and Cs) show interesting characteristics in optics. The mechanical and thermal properties can influence the mechanical durability and service life of sulfides during the synthesis and application. Hence, we performed an investigation of mechanical and thermal properties of these AGdS2 ternary gadolinium sulfides by performing the first-principles investigations. The elastic anisotropic indices, three-dimensional surface constructions and two-dimensional projections were employed to evaluate the anisotropies in elastic modulus, and the anisotropy in elastic modulus is in the sequence of CsGdS2 > RbGdS2 > KGdS2 > NaGdS2. The thermal properties obtained from elastic properties are anisotropic with the order of CsGdS2 > RbGdS2 > KGdS2 > NaGdS2.

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