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Journal of the Korean Physical Society

, Volume 67, Issue 12, pp 2070–2076 | Cite as

Electronic structure, phase transition, and elastic properties of ScC under high pressure

  • Yu-Xin Zhao
  • Jun ZhuEmail author
  • Yan-Jun Hao
  • Zi-Yuan Li
  • Long-Qing Chen
  • Guang-Fu Ji
Article
  • 73 Downloads

Abstract

The structural properties and the phase transition for scandium carbide (ScC) have been studied in NaCl (B1), CsCl (B2), ZB (B3), WZ (B4), NiAs (B81), WC (B h ), and Pmmn structures by using the pseudopotential plane-wave method in the framework of the density functional theory. Our theoretical results show that the most stable structure is the B1 phase, contrary to the result of Rahim et al. The phase transitions B1 → Pmmn and Pmmn → B2 are predicted at 83.7 and 109.7 GPa, respectively. At the same time, we find that the B3, B4, B81, and B h phases are not stable over the whole pressure range considered. In particular, the elastic constants of Pmmn-ScC under high pressure are obtained successfully. The effects of pressure on the elastic properties of B1-ScC and Pmmn-ScC are also predicted. The Debye temperatures Θ and the sound velocities of these two structures are estimated from the elastic constants, and by analyzing G/B, the brittle-ductile behavior of ScC is assessed. In addition, the density of states of B1-ScC at high pressures is also discussed.

Keywords

First-principles calculations Structural phase transition Elastic properties High pressure ScC 

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Copyright information

© The Korean Physical Society 2015

Authors and Affiliations

  • Yu-Xin Zhao
    • 1
  • Jun Zhu
    • 2
    Email author
  • Yan-Jun Hao
    • 2
  • Zi-Yuan Li
    • 2
  • Long-Qing Chen
    • 2
  • Guang-Fu Ji
    • 3
  1. 1.Institute of Atomic and Molecular PhysicsSichuan UniversityChengduChina
  2. 2.College of Physical Science and TechnologySichuan UniversityChengduChina
  3. 3.National Key Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid PhysicsChinese Academy of Engineering PhysicsMianyangChina

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