Effects of temperature and pressure on thermodynamic properties of Cd0.50 Zn0.50 Se alloy

Abstract

Thermodynamic properties of Se alloy are studied using quasi harmonic model for pressure range 0–10 GPa and temperature range 0–1000 K. The structural optimization is obtained by self consistent field calculations and full-potential linear muffin-tin orbital method with GGA+U as an exchange correlation functional where eV is the hubbard potential. The effects of temperature and pressure on the bulk modulus, Helmholtz free energy, internal energy, entropy, Debye temperature, Grüneisen parameter, thermal expansion coefficient and heat capacities of the material are observed and discussed. The bulk modulus, Helmholtz free energy and Debye temperature are found to decrease with increasing temperature while there is an increasing behavior when the pressure rises. Whereas internal energy has increasing trend with rises in temperature and it almost remains insensitive to pressure. The entropy of the system increases (decreases) with a rise of pressure (temperature).