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The Thermal Properties of Metallic Sodium Near Melt From Molecular Dynamics Calculation

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AB Initio Calculation of Phonon Spectra

Abstract

Molecular dynamics simulations of the thermal properties of metallic sodium were performed in the high temperature anharmonic region near the melting point. The ion-ion interaction potential was derived from pseudopotential theory. From the molecular dynamics results, the anharmonic thermal energy was determined directly without the use of thermodynamic perturbation theory. Comparison of the calculated melting temperature, latent heat of fusion, fluid phase diffusion coefficient, and the atomic distribution function are all in good agreement with experiment.

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References

  1. W.A. Harrison, “Pseudopotentials in the Theory of Metals”, W.A. Benjamin, Inc., New York (1966).

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  6. G.K. Straub, unpublished results.

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  7. T.E. Faber, “Introduction to the Theory of Liquid Metals”, Cambridge University Press, Cambridge (1972), p. 164.

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Author information

Authors and Affiliations

  1. Los Alamos National Laboratory, Los Alamos, New Mexico, 87545, USA

    G. K. Straub, R. E. Swanson, B. L. Holian & D. C. Wallace

Authors
  1. G. K. Straub
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  2. R. E. Swanson
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  3. B. L. Holian
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  4. D. C. Wallace
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Editor information

Editors and Affiliations

  1. University of Antwerpen (RUCA and UIA), Antwerpen, Belgium

    J. T. Devreese

  2. University of Antwerpen (RUCA), Antwerpen, Belgium

    V. E. Van Doren  & P. E. Van Camp  & 

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© 1983 Plenum Press, New York

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Straub, G.K., Swanson, R.E., Holian, B.L., Wallace, D.C. (1983). The Thermal Properties of Metallic Sodium Near Melt From Molecular Dynamics Calculation. In: Devreese, J.T., Van Doren, V.E., Van Camp, P.E. (eds) AB Initio Calculation of Phonon Spectra. Springer, Boston, MA. https://doi.org/10.1007/978-1-4613-3563-4_7

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  • DOI: https://doi.org/10.1007/978-1-4613-3563-4_7

  • Publisher Name: Springer, Boston, MA

  • Print ISBN: 978-1-4613-3565-8

  • Online ISBN: 978-1-4613-3563-4

  • eBook Packages: Springer Book Archive

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