中国物理B ›› 2008, Vol. 17 ›› Issue (4): 1355-1359.doi: 10.1088/1674-1056/17/4/033

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Phase transition and thermodynamic properties of SrS via first-principles calculations

程艳1, 逯来玉1, 贾偶鹤2, 陈向荣3   

  1. (1)College of Physical Science and Technology, Sichuan University, Chengdu 610064, China; (2)College of Physical Science and Technology, Sichuan University, Chengdu 610064, China;Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900, China; (3)College of Physical Science and Technology, Sichuan University, Chengdu 610064, China;Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900, China;International Ce
  • 收稿日期:2007-07-26 修回日期:2007-11-19 出版日期:2008-04-20 发布日期:2008-04-20
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No 10576020) and the NSAF (Grant No 10776022).

Phase transition and thermodynamic properties of SrS via first-principles calculations

Cheng Yan(程艳)a), Lu Lai-Yu(逯来玉)a), Jia Ou-He(贾偶鹤)a)b), and Chen Xiang-Rong(陈向荣)a)b)c)†   

  1. a College of Physical Science and Technology, Sichuan University, Chengdu 610064, China; b Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900, China; c International Centre for Materials Physics, Chinese Academy of Sciences, Shenyang 110016, China
  • Received:2007-07-26 Revised:2007-11-19 Online:2008-04-20 Published:2008-04-20
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No 10576020) and the NSAF (Grant No 10776022).

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摘要： The phase transition of SrS from NaCl structure (B1) to CsCl structure (B2) is investigated by means of ab initio plane-wave pseudopotential density functional theory, and the thermodynamic properties of the B1 and the B2 structures are obtained through the quasi-harmonic Debye model. It is found that the transition phase from the B1 to the B2 structures occurs at 17.9\,GPa, which is in good agreement with experimental data and other calculated results. Moreover, the thermodynamic properties (including specific heat capacity, the Debye temperature, thermal expansion and Gr\"{u}neisen parameter) have also been obtained successfully.

关键词: phase transition, thermodynamic properties, SrS

Abstract: The phase transition of SrS from NaCl structure (B1) to CsCl structure (B2) is investigated by means of ab initio plane-wave pseudopotential density functional theory, and the thermodynamic properties of the B1 and the B2 structures are obtained through the quasi-harmonic Debye model. It is found that the transition phase from the B1 to the B2 structures occurs at 17.9 GPa, which is in good agreement with experimental data and other calculated results. Moreover, the thermodynamic properties (including specific heat capacity, the Debye temperature, thermal expansion and Grüneisen parameter) have also been obtained successfully.

Key words: phase transition, thermodynamic properties, SrS

中图分类号: 

  • 64.70.K-
65.40.Ba (Heat capacity) 65.40.De (Thermal expansion; thermomechanical effects) 71.15.Ap (Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.)) 71.15.Dx (Computational methodology (Brillouin zone sampling, iterative diagonalization, pseudopotential construction)) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)