中国物理B ›› 2017, Vol. 26 ›› Issue (12): 123103-123103.doi: 10.1088/1674-1056/26/12/123103

• ATOMIC AND MOLECULAR PHYSICS • 上一篇    下一篇

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

Najm Ul Aarifeen, A Afaq   

  1. Center of Excellence in Solid State Physics, University of the Punjab, Quaid e Azam Campus, Lahore-54590, Pakistan
  • 收稿日期:2017-08-10 修回日期:2017-08-25 出版日期:2017-12-05 发布日期:2017-12-05
  • 通讯作者: A Afaq E-mail:aafaq.cssp@pu.edu.pk

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

Najm Ul Aarifeen, A Afaq   

  1. Center of Excellence in Solid State Physics, University of the Punjab, Quaid e Azam Campus, Lahore-54590, Pakistan
  • Received:2017-08-10 Revised:2017-08-25 Online:2017-12-05 Published:2017-12-05
  • Contact: A Afaq E-mail:aafaq.cssp@pu.edu.pk

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摘要： Thermodynamic properties of Cd0.25Zn0.75Se 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).

关键词: density functional theory, Helmholtz energy, Debye temperature, entropy

Abstract: Thermodynamic properties of Cd0.25Zn0.75Se 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).

Key words: density functional theory, Helmholtz energy, Debye temperature, entropy

中图分类号: 

  • 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)