Abstract
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 C11b structure and orthorhombic C54 structure is 2256 K, 2559 K and 1856K, respectively. The calculated Debye temperature of WSi2 follows the order of C40 > C11b > 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.
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