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Theoretical investigations of physical properties of MNNi3 (M=Zn, Mg, Al) under pressure

XIAOFENG LI1,* , LIU XIUYING2, HONGCUN ZHAI3, GUANGFU JI4

Affiliation

  1. College of Physics and Electronic Information, Luoyang Normal College, Luoyang 471022, PR China
  2. College of Science, Henan University of Technology, Zhengzhou 450000, PR China
  3. Mathematics College, Luoyang Normal College, Luoyang 471022, PR China
  4. Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900, PR China

Abstract

The elastic and thermodynamic properties of the antiperovskite superconductor MNNi3 (M=Zn, Mg, Al) are investigated by first-principles calculations. The calculated structural parameters and elastic properties of MNNi3 are in good agreement with experimental data and the available theoretical data. From the high pressure elastic constants, ZnNNi3, MgNNi3 and AlNNi3 are predicted that they are not stable at a pressure above 61.2GPa, 113.3GPa and 122.4GPa, respectively. By the Debye model, the thermodynamic properties such as the Grüneisen parameter γ and bulk modulus (BT and BS) under pressures and temperatures are also successfully obtained..

Keywords

71.15.Mb, 62.20.D¡, 91.60.Gf.

Submitted at: Jan. 10, 2012
Accepted at: Feb. 20, 2012

Citation

XIAOFENG LI, LIU XIUYING, HONGCUN ZHAI, GUANGFU JI, Theoretical investigations of physical properties of MNNi3 (M=Zn, Mg, Al) under pressure, Journal of Optoelectronics and Advanced Materials Vol. 14, Iss. 1-2, pp. 144-149 (2012)