Journal of Northeastern University Natural Science ›› 2014, Vol. 35 ›› Issue (10): 1447-1451.DOI: 10.12068/j.issn.1005-3026.2014.10.018

• Materials & Metallurgy • Previous Articles     Next Articles

FirstPrinciples of Mechanical and Thermodynamic Properties for ZrN

TAN Xin1, JIA Yichao2, LIU Xuejie3   

  1. 1 School of Mechanical Engineering & Automation, Northeastern University, Shenyang 110819, China; 2 Tianjin Aerospace Long March Rocket Manufacturing Co., Ltd., Tianjin 300642, China; 3 School of Mechanical Engineering, Inner Mongolia University of Science & Technology, Baotou 014010, China.
  • Received:2014-04-23 Revised:2014-04-23 Online:2014-10-15 Published:2014-05-19
  • Contact: TAN Xin. Email
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Abstract: The equilibrium properties, elastic and thermodynamic properties of fccZrN under different pressures were studied by using the plane wave pseudo potential method based on density functional theory (DFT). It was inferred that the structural phase transition of ZrN from fcc structure to bcc structure occurs between 208 to 220GPa by analyzing the relations of enthalpy and elastic property with pressure. The anisotropy of mechanical properties under different pressure was further studied to get the relation between the pressure and mechanical properties of ZrN. The thermodynamic properties of fccZrN were calculated. The results showed that the mechanical isotropy decreases significantly with increasing pressure. The heat capacity decreases with increasing pressure at certain temperature. The Debye temperature increases with pressure. The temperature plays the main role in the low pressure zone, and the pressure in the highpressure zone.

Key words: high pressure, first principle, ZrN, mechanical properties, thermodynamic properties

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