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Chinese Journal of High Pressure Physics  > 2005  >  19(4): 377-380 .
HOU Yong, ZHANG Dong-Wen, YUAN Jian-Min. First-Principle Calculation of the Static Structure and Phase Transition of Aluminium[J]. Chinese Journal of High Pressure Physics, 2005, 19(4): 377-380 . doi: 10.11858/gywlxb.2005.04.017
Citation: HOU Yong, ZHANG Dong-Wen, YUAN Jian-Min. First-Principle Calculation of the Static Structure and Phase Transition of Aluminium[J]. Chinese Journal of High Pressure Physics, 2005, 19(4): 377-380 . doi: 10.11858/gywlxb.2005.04.017
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First-Principle Calculation of the Static Structure and Phase Transition of Aluminium

doi: 10.11858/gywlxb.2005.04.017

  • Department of Applied Physics, National University of Defence Technology, Changsha 410073, China

More Information
  • Corresponding author: HOU Yong
  • Received Date: 24 Aug 2004
  • Rev Recd Date: 26 Nov 2004
  • Publish Date: 05 Dec 2005
    Abstract
  • In the framework of density functional theory, the static structure properties and phase transition of aluminium are calculated using the augmented plane wave plus local orbitals (APW+lo) method with generalized gradient approximation (GGA) for the exchang-correlation energy. The critical values for the phase transitions (fcc－hcp, fcc－bcc, hcp－bcc) are 220 GPa, 300 GPa and 380 GPa, respectively. Our results are in consistent with existing data obtained from different methods and also in good agreement with experiments.

     

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