Melting and lattice dynamics of sodium at high pressures. Ab initio quantum molecular-dynamics analysis

  • S. V. Lepeshkin
  • M. V. Magnitskaya
  • N. L. Matsko
  • E. G. Maksimov
Solids and Liquids

Abstract

The melting and lattice dynamics of sodium are studied by quantum molecular dynamics simulation, i.e., with allowance for anharmonicity, at pressures up to 1 Mbar and temperatures up to 1000 K. The simulation results agree well with the experimental data and our earlier calculation performed ab initio in the quasi-harmonic approximation. The simulation results demonstrate that anharmonic interactions weakly affect the melting curve and the phonon frequencies of Na up to near-melting temperatures.

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Copyright information

© Pleiades Publishing, Ltd. 2012

Authors and Affiliations

  • S. V. Lepeshkin
    • 1
    • 2
  • M. V. Magnitskaya
    • 3
  • N. L. Matsko
    • 1
  • E. G. Maksimov
    • 1
  1. 1.Lebedev Physical InstituteRussian Academy of SciencesMoscowRussia
  2. 2.Moscow Institute of Physics and TechnologyDolgoprudnyi, Moscow oblastRussia
  3. 3.Vereshchagin Institute for High Pressure PhysicsTroitsk, Moscow oblastRussia

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