First-principles calculations of structural and thermodynamic properties of β-PbO

doi:10.1088/1674-1056/26/11/116501

中国物理B ›› 2017, Vol. 26 ›› Issue (11): 116501-116501.doi: 10.1088/1674-1056/26/11/116501

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

First-principles calculations of structural and thermodynamic properties of β-PbO

Vahedeh Razzazi, Sholeh Alaei

Department of Physics, Urmia Branch, Islamic Azad University, Urmia 969, Iran

收稿日期:2017-06-19 修回日期:2017-07-29 出版日期:2017-11-05 发布日期:2017-11-05
基金资助:
Project supported by the Research Project of Islamic Azad University, Urmia Branch.

First-principles calculations of structural and thermodynamic properties of β-PbO

Vahedeh Razzazi, Sholeh Alaei

Department of Physics, Urmia Branch, Islamic Azad University, Urmia 969, Iran

Received:2017-06-19 Revised:2017-07-29 Online:2017-11-05 Published:2017-11-05
Contact: Vahedeh Razzazi E-mail:v.razzazi@iaurmia.ac.ir
Supported by:
Project supported by the Research Project of Islamic Azad University, Urmia Branch.

摘要/Abstract

摘要： We employed ab-initio calculations to investigate the structural and thermodynamic properties of Massicot or orthorhombic phase of PbO named β-PbO using the projector augmented-wave (PAW) method within the generalized gradient approximation (GGA). The temperature and pressure dependence of bulk modulus, heat capacity at constant pressure and constant volume, entropy, thermal expansion coefficient and Grüneisen parameter were discussed. Accuracy of two different models, the Debye and Debye-Grüneisen which are based on the quasi-harmonic approximation (QHA) for producing thermodynamic properties of material were compared. According to calculation results, these two models can be used to designate thermodynamic properties for β-PbO with sensible accuracy over a wide range of temperatures and pressures, and our work on the properties of this structure will be useful for more deeply understanding various properties of this structure.

关键词: β-PbO, first-principles calculations, quasi-harmonic approximation, thermodynamic properties

Abstract: We employed ab-initio calculations to investigate the structural and thermodynamic properties of Massicot or orthorhombic phase of PbO named β-PbO using the projector augmented-wave (PAW) method within the generalized gradient approximation (GGA). The temperature and pressure dependence of bulk modulus, heat capacity at constant pressure and constant volume, entropy, thermal expansion coefficient and Grüneisen parameter were discussed. Accuracy of two different models, the Debye and Debye-Grüneisen which are based on the quasi-harmonic approximation (QHA) for producing thermodynamic properties of material were compared. According to calculation results, these two models can be used to designate thermodynamic properties for β-PbO with sensible accuracy over a wide range of temperatures and pressures, and our work on the properties of this structure will be useful for more deeply understanding various properties of this structure.

Key words: β-PbO, first-principles calculations, quasi-harmonic approximation, thermodynamic properties

中图分类号: (Thermal properties of crystalline solids)

65.40.-b

63.20.dk (First-principles theory) 05.70.-a (Thermodynamics) 65.40.Ba (Heat capacity)

Vahedeh Razzazi,Sholeh Alaei. First-principles calculations of structural and thermodynamic properties of β-PbO[J]. 中国物理B, 2017, 26(11): 116501-116501.

Vahedeh Razzazi, Sholeh Alaei. First-principles calculations of structural and thermodynamic properties of β-PbO[J]. Chin. Phys. B, 2017, 26(11): 116501-116501.

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First-principles calculations of structural and thermodynamic properties of β-PbO

First-principles calculations of structural and thermodynamic properties of β-PbO

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