Anisotropic elastic and thermal properties and damage tolerance of CrH: A first-principles calculation

被引：30

作者：

Bai, Huixian ^{[1
]}

Duan, Yonghua ^{[1
]}

Qi, Huarong ^{[1
]}

Peng, Mingjun ^{[1
]}

Li, Mengnie ^{[1
]}

Zheng, Shanju ^{[1
]}

机构：

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

来源：

VACUUM | 2024年 / 222卷

关键词：

First-principles calculation; CrH; Elastic properties; Anisotropy; Damage tolerance; Minimum thermal conductivity; TRANSITION-METAL HYDRIDES; HYDROGEN STORAGE; MAGNETIC-SUSCEPTIBILITY; CR-53; NMR; CONDUCTIVITY; TEMPERATURE; DESIGN; LA; TI;

D O I：

10.1016/j.vacuum.2024.112962

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The elastic properties, thermal properties, and damage tolerance of one cubic (C-CrH) and two hexagonal (H1CrH and H2-CrH) CrH hydrides were investigated using first-principles calculation based on density functional theory (DFT). The results showed that C-CrH is brittle, while H1-CrH and H2-CrH are ductile. Compared to the hexagonal CrH, C-CrH has the highest hardness, the largest damage tolerance, and the largest fracture toughness values. Three-dimensional (3D) surface configurations and two-dimensional (2D) planar projections were used to estimate the elastic anisotropy, and the elastic anisotropy is in the order of H2-CrH > C-CrH > H1-CrH. In addition, C-CrH has the highest minimum thermal conductivity among these CrH hydrides. CrH hydrides are anisotropic in minimum thermal conductivity with the order of H1-CrH > C-CrH > H2-CrH.

引用

页数：10

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