Ab initio calculations of the equation of state and elastic constants of aluminum in the region of negative pressures

  • G. V. Sin’ko
  • N. A. Smirnov
Condensed Matter

Abstract

The results of ab initio calculations are presented for the specific energy, pressure, and elastic constants of an aluminum fcc single crystal with subnormal densities at T=0. Kinks in the elastic constant vs. density curves are revealed which are caused by the electronic topological transitions. An analysis of the mechanical stability of aluminum fcc crystal at negative pressures suggests that the polymorphic transition to a noncubic structure is possible. A method is suggested for taking into account the thermal nuclear excitation and the influence of zero-point vibrations on the pressure dependence of crystal density.

PACS numbers

64.30.+t 61.50.Ks 62.20.Dc 71.15.Mb 

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

References

  1. 1.
    G. I. Kanel, S. V. Razorenov, A. V. Utkin, et al., J. Appl. Phys. 74, 7162 (1993).CrossRefADSGoogle Scholar
  2. 2.
    E. Moshe, S. Eliezer, Z. Henis, et al., Appl. Phys. Lett. 76, 1555 (2000).CrossRefADSGoogle Scholar
  3. 3.
    G. I. Kanel, S. V. Razorenov, K. Baumung, and J. Singer, J. Appl. Phys. 90, 136 (2001).CrossRefADSGoogle Scholar
  4. 4.
    S. Yu. Savrasov and D. Yu. Savrasov, Phys. Rev. B 46, 12181 (1992).Google Scholar
  5. 5.
    J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992).Google Scholar
  6. 6.
    J. P. Perdew, J. A. Chevary, S. H. Vosko, et al., Phys. Rev. B 46, 6671 (1992).ADSGoogle Scholar
  7. 7.
    U. von Barth and L. Hedin, J. Phys. C 5, 1629 (1972).CrossRefADSGoogle Scholar
  8. 8.
    J. H. Rose, J. R. Smith, F. Guinea, and J. Ferrante, Phys. Rev. B 29, 2963 (1984).CrossRefADSGoogle Scholar
  9. 9.
    V. G. Vaks and A. V. Trefilov, J. Phys.: Condens. Matter 3, 1389 (1991).ADSGoogle Scholar
  10. 10.
    J. Wang, J. Li, S. Yip, et al., Phys. Rev. B 52, 12627 (1995).Google Scholar
  11. 11.
    N. W. Ashcroft and N. D. Mermin, Solid State Physics (Holt, Rinehart and Winston, New York, 1976; Mir, Moscow, 1979).Google Scholar
  12. 12.
    D. C. Wallace, Solid State Phys. 25, 301 (1970).Google Scholar

Copyright information

© MAIK "Nauka/Interperiodica" 2002

Authors and Affiliations

  • G. V. Sin’ko
    • 1
  • N. A. Smirnov
    • 1
  1. 1.Russian Federal Nuclear CenterZababakhin All-Russia Research Institute of Technical PhysicsSnezhinskRussia

Personalised recommendations