Insight into the thermodynamic properties of tungsten disilicides

被引：20

作者：

Pan, Yong ^{[1
]}

Wu, Yuanpeng ^{[1
]}

机构：

[1] Southwest Petr Univ, Sch Mat Sci & Engn, Chengdu 610500, Sichuan, Peoples R China

来源：

VACUUM | 2018年 / 155卷

关键词：

WSi2; Melting-point; Debye temperature; Heat capacity; Thermodynamic properties; TRANSITION-METAL SILICIDES; THERMOELECTRIC PROPERTIES; STRUCTURAL-PROPERTIES; OXIDATION BEHAVIOR; ELASTIC PROPERTIES; POINT-DEFECTS; 1ST-PRINCIPLES; MICROSTRUCTURE; MOSI2; SUBSTRATE;

D O I：

10.1016/j.vacuum.2018.06.041

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Thermodynamic properties play a crucial role in high-temperature materials. Although WSi2 is a promising high-temperature material, the thermodynamic properties of WSi2 are unknown. We apply the first-principles to investigate the melting-point, Debye temperature and heat capacity of WSi2. The calculated melting-point of the hexagonal C40 structure, tetragonal C11(b) structure and orthorhombic C54 structure is 2256 K, 2559 K and 1856K, respectively. The calculated Debye temperature of WSi2 follows the order of C40 > C11(b) > C54. The thermodynamic properties of WSi2 derive from the vibration of the Si and Si-Si bond. However, the calculated heat capacity of C54 structure is larger than that of other structures.

引用

页码：361 / 363

页数：3

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