<p>The quasi-harmonic Debye model combined with the Density Functional Theory (DFT) is used to analyze the thermodynamic properties of vanadium silicides (VSi<sub>2</sub>) compound utilizing the Wien2k code. The formation enthalpy calculations revealed that this compound exhibits thermodynamic stability. The obtained results reveal a consistent variation in the thermodynamic properties of VSi<sub>2</sub> as a function of temperature and pressure. These findings are in good agreement with the behavior commonly observed in the literature. The thermodynamic values thus predicted can be used as a guide for future research on electronic packaging applications. Various thermodynamic parameters were calculated, including the unit cell volume, bulk modulus, Debye temperature, Gibbs free energy, specific heat capacities at constant volume and constant pressure, vibrational internal energy, Helmholtz free energy, thermal expansion coefficient, and Grüneisen parameter. The results of the last property and the thermal expansion coefficient indicate a reduction in anharmonicity in VSi<sub>2</sub> and limited lattice expansion at low temperatures. In addition, the character of the specific heat capacity at constant volume confirms the characteristics of solids at high temperatures, and the entropy exhibits a strong positive correlation with temperature, reflecting the rise in thermal energy.</p>

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Insight into the thermodynamic properties of vanadium silicides for advanced electronic applications employing DFT

  • Siham Malki,
  • Ibtissam Guesmi,
  • Larbi El Farh,
  • Tet Vui Chong,
  • Pathma Maran

摘要

The quasi-harmonic Debye model combined with the Density Functional Theory (DFT) is used to analyze the thermodynamic properties of vanadium silicides (VSi2) compound utilizing the Wien2k code. The formation enthalpy calculations revealed that this compound exhibits thermodynamic stability. The obtained results reveal a consistent variation in the thermodynamic properties of VSi2 as a function of temperature and pressure. These findings are in good agreement with the behavior commonly observed in the literature. The thermodynamic values thus predicted can be used as a guide for future research on electronic packaging applications. Various thermodynamic parameters were calculated, including the unit cell volume, bulk modulus, Debye temperature, Gibbs free energy, specific heat capacities at constant volume and constant pressure, vibrational internal energy, Helmholtz free energy, thermal expansion coefficient, and Grüneisen parameter. The results of the last property and the thermal expansion coefficient indicate a reduction in anharmonicity in VSi2 and limited lattice expansion at low temperatures. In addition, the character of the specific heat capacity at constant volume confirms the characteristics of solids at high temperatures, and the entropy exhibits a strong positive correlation with temperature, reflecting the rise in thermal energy.