Effects of temperature and pressure on thermodynamic properties of Cd0.25Zn0.75 alloy

doi:10.1088/1674-1056/26/12/123103

Abstract Thermodynamic properties of Cd_0.25Zn_0.75Se alloy are studied using quasi harmonic model for pressure range of 0 GPa-10 GPa and temperature range 0 K-1000 K. The structural optimization is obtained by self-consistent field calculations and full-potential linearized muffin-tin orbital method with GGA+U as an exchange correlation functional where U=2.3427 eV is Hubbard potential. The effects of temperature and pressure on 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 be decreased on increasing temperature while there is an increasing behavior with rise of the pressure. Whereas the internal energy has increasing trend with the rise in temperature and it almost remains insensitive to pressure. The entropy of the system increases (decreases) with rise of pressure (temperature).

Keywords: density functional theory Helmholtz energy Debye temperature entropy

Received: 10 August 2017
Revised: 25 August 2017
Accepted manuscript online:

PACS:	31.15.E-
	51.30.+i	(Thermodynamic properties, equations of state)
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	65.40.gd	(Entropy)

Corresponding Authors: A Afaq
E-mail: aafaq.cssp@pu.edu.pk

Cite this article:

Najm Ul Aarifeen, A Afaq Effects of temperature and pressure on thermodynamic properties of Cd_0.25Zn_0.75 alloy 2017 Chin. Phys. B 26 123103

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Effects of temperature and pressure on thermodynamic properties of Cd0.25Zn0.75 alloy

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Effects of temperature and pressure on thermodynamic properties of Cd_0.25Zn_0.75 alloy