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Chinese Journal of High Pressure Physics  > 2014  >  28(2): 168-174.
TAN Xin, JIA Yi-Chao, LIU Xue-Jie. First-Principles Investigations on Phase Transition of ZrN under External Pressure[J]. Chinese Journal of High Pressure Physics, 2014, 28(2): 168-174. doi: 10.11858/gywlxb.2014.02.006
Citation: TAN Xin, JIA Yi-Chao, LIU Xue-Jie. First-Principles Investigations on Phase Transition of ZrN under External Pressure[J]. Chinese Journal of High Pressure Physics, 2014, 28(2): 168-174. doi: 10.11858/gywlxb.2014.02.006
shu

First-Principles Investigations on Phase Transition of ZrN under External Pressure

doi: 10.11858/gywlxb.2014.02.006
  • 1.

    School of Mechanical Engineering and Automation, Northeastern University, Shenyang 110004, China

  • 2.

    School of Mechanical Engineering, Inner Mongolia University of Science & Technology, Baotou 014010, China

  • Received Date: 22 Oct 2012
  • Rev Recd Date: 16 Jan 2013
    Abstract
  • Using a plane-wave pseudo-potential density functional theory method, the equilibrium and elastic properties of fcc and bcc ZrN structures under different pressures were studied.The relationship between enthalpy and pressure of fcc and bcc structures was also investigated, and their relative stability was discussed.From the analysis of the relationship between the total energy, enthalpy with pressure, elastic properties and the phonon spectra, conclusion is found that transformation from the fcc structural phase to bcc structural phase occurs at 205-235 GPa.

     

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