Predictions of structural stability, elastic anisotropy, and thermodynamic properties of TM5Si3C (TM = Cr, Mo, and W)

被引：15

作者：

Fan, Qiang ^{[1
,2
]}

Zhang, Shun Ru ^{[3
]}

Hou, Hai Jun ^{[4
]}

Yang, Jian Hui ^{[5
]}

机构：

[1] Leshan Normal Univ, Sch New Energy Mat & Chem, Leshan 614004, Peoples R China

[2] Leshan West Silicon Mat Photovolta & New Energy I, Leshan 614004, Peoples R China

[3] Huaihua Univ, Dept Optoelect, Huaihua 418000, Peoples R China

[4] Yancheng Inst Technol, Sch Mat Engn, Yancheng 224051, Peoples R China

[5] Leshan Normal Univ, Sch Math & Phys, Leshan 614004, Peoples R China

来源：

VACUUM | 2023年 / 208卷

基金：

中国国家自然科学基金;

关键词：

TM5Si3C; (TM; Cr; Mo; and W); Elastic anisotropy; Thermodynamic properties; TOTAL-ENERGY CALCULATIONS; MECHANICAL-PROPERTIES; SINGLE-CRYSTALS; PHASE-STABILITY; 1ST-PRINCIPLES; TEMPERATURE;

D O I：

10.1016/j.vacuum.2022.111648

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

In this work, we have systematically studied the structural stability, elastic anisotropy, and thermodynamic properties of TM5Si3C (TM = Cr, Mo, and W) using first-principles calculations. The optimized lattice constants and elastic constants of Mo5Si3C are in an excellent agreement with the available experimental data. The elastic anisotropy of TM5Si3C were illustrated by elastic anisotropy index, three-dimension (3D) surface structure and two-dimension (2D) projection, and the results show that the order of elastic anisotropy is W5Si3C > Mo5Si3C > Cr5Si3C. In addition, the hardness, Debye temperature, sound velocity and Gruneisen constant are determined by the elastic constants. The thermal conductivity of TM5Si3C (TM = Cr, Mo and W) was calculated in detail using the Clark model. Finally, the thermodynamic properties were discussed.

引用

页数：9

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