中国物理B ›› 2012, Vol. 21 ›› Issue (5): 57102-057102.doi: 10.1088/1674-1056/21/5/057102

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First-principles study of mechanical stability and thermal properties of MNNi3 (M=Zn, Mg, Al) under pressure

翟红村1,李晓凤2 3,杜军毅1,姬广富3   

  1. 1. Mathematics College, Luoyang Normal College, Luoyang 471022, China;
    2. College of Physics and Electronic Information, Luoyang Normal College, Luoyang 471022, China;
    3. Laboratory for Shock Wave and Detonation Physics Research Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900, China
  • 收稿日期:2011-11-11 修回日期:2012-04-27 出版日期:2012-04-01 发布日期:2012-04-01
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 11147101 and 11071107), the Henan Research Program of Basic and Frontier Technology, China (Grant Nos. 112300410024 and 102102210452), the Henan Natural Science Basic Research, China (Grant Nos. 2011B140013 and 2010A140011), the Scientific Research Foundation of Luoyang Normal University, China (Grant No. 2010-QNJJ-003).

First-principles study of mechanical stability and thermal properties of MNNi3 (M=Zn, Mg, Al) under pressure

Zhai Hong-Cun(翟红村)a), Li Xiao-Feng(李晓凤)b)c)†, Du Jun-Yi(杜军毅)a), and Ji Guang-Fu(姬广富)c)   

  1. a. Mathematics College, Luoyang Normal College, Luoyang 471022, China;
    b. College of Physics and Electronic Information, Luoyang Normal College, Luoyang 471022, China;
    c. Laboratory for Shock Wave and Detonation Physics Research Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900, China
  • Received:2011-11-11 Revised:2012-04-27 Online:2012-04-01 Published:2012-04-01
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 11147101 and 11071107), the Henan Research Program of Basic and Frontier Technology, China (Grant Nos. 112300410024 and 102102210452), the Henan Natural Science Basic Research, China (Grant Nos. 2011B140013 and 2010A140011), the Scientific Research Foundation of Luoyang Normal University, China (Grant No. 2010-QNJJ-003).

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摘要： The mechanical stability, elastic, and thermodynamic properties of the anti-perovskite superconductors MNNi3 (M=Zn, Mg, Al) are investigated by means of the first-principles calculations. The calculated structural parameters and elastic properties of MNNi3 are in good agreement with the experimental and the other theoretical results. From the elastic constants under high pressure, we predict that ZnNNi3, MgNNi3, and AlNNi3 are not stable at the pressures above 61.2 GPa, 113.3 GPa, and 122.4 GPa, respectively. By employing the Debye model, the thermodynamic properties, such as the heat capacity and the thermal expansion coefficient, under pressures and at finite temperatures are also obtained successfully.

关键词: density functional theory, elasticity, thermodynamic properties

Abstract: The mechanical stability, elastic, and thermodynamic properties of the anti-perovskite superconductors MNNi3 (M=Zn, Mg, Al) are investigated by means of the first-principles calculations. The calculated structural parameters and elastic properties of MNNi3 are in good agreement with the experimental and the other theoretical results. From the elastic constants under high pressure, we predict that ZnNNi3, MgNNi3, and AlNNi3 are not stable at the pressures above 61.2 GPa, 113.3 GPa, and 122.4 GPa, respectively. By employing the Debye model, the thermodynamic properties, such as the heat capacity and the thermal expansion coefficient, under pressures and at finite temperatures are also obtained successfully.

Key words: density functional theory, elasticity, thermodynamic properties

中图分类号:  (Density functional theory, local density approximation, gradient and other corrections)

  • 71.15.Mb
62.20.D- (Elasticity) 91.60.Gf (High-pressure behavior)