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Volume 30 Issue 2
Jun 2016
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Chinese Journal of High Pressure Physics  > 2016  >  30(2): 94-100.
ZHAO Kai, CAI Ling-Cang, ZHANG Xiu-Lu, LUO Fen. First-Principles Investigations on Materials Properties of Mo under High Pressure[J]. Chinese Journal of High Pressure Physics, 2016, 30(2): 94-100. doi: 10.11858/gywlxb.2016.02.002
Citation: ZHAO Kai, CAI Ling-Cang, ZHANG Xiu-Lu, LUO Fen. First-Principles Investigations on Materials Properties of Mo under High Pressure[J]. Chinese Journal of High Pressure Physics, 2016, 30(2): 94-100. doi: 10.11858/gywlxb.2016.02.002
shu

First-Principles Investigations on Materials Properties of Mo under High Pressure

doi: 10.11858/gywlxb.2016.02.002
  • 1.

    National Key Laboratory for Shock Wave and Detonation Physics, Institute of Fluid Physics, CAEP, Mianyang 621999, China

  • 2.

    Laboratory for Extreme Conditions Matter Properties, Southwest University of Science and Technology, Mianyang 621010, China

  • Received Date: 20 Jan 2014
  • Rev Recd Date: 04 Apr 2014
    Abstract
  • The total energy and enthalpy of bcc- and dhcp- Mo with different volumes were calculated using the generalized gradient approximation (GGA) within the framework of plane wave psudopotential density functional theory. Our calculated isotherms agree well with the previous results. Based on the comparison of enthalpy of bcc and dhcp structures, a bcc→dhcp structural transition was predicted. According to the results of phonon dispersions, the bcc phase may change into dhcp or 9R structures under high pressure. The calculations of mechanical stability also confirm that the dhcp structure is stable under pressures that are above 620 GPa. We also studied the thermodynamic properties of Mo such as Debye temperatures, isochoric heat capacity, and thermal expansion with the quasi-harmonic Debye model. Our calculated results show that the thermodynamic properties of bcc and dhcp structures do not differ significantly around 620 GPa.

     

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