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Ion-ion dynamic structure factor, acoustic modes, and equation of state of two-temperature warm dense aluminum

L. Harbour1,*, G. D. Förster1, M. W. C. Dharma-wardana2,†, and Laurent J. Lewis1,‡

  • 1Département de Physique and Regroupement Québécois sur les Matériaux de Pointe, Université de Montréal, C.P. 6128, Succursale Centre-Ville, Montréal, Québec, Canada H3C 3J7
  • 2National Research Council of Canada, Ottawa, Ontario, Canada K1A 0R6

  • *louis.harbour@umontreal.ca
  • †chandre.dharma-wardana@nrc-cnrc.gc.ca
  • ‡laurent.lewis@umontreal.ca
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Phys. Rev. E 97, 043210 – Published 30 April, 2018

DOI: https://doi.org/10.1103/PhysRevE.97.043210

Abstract

The ion-ion dynamical structure factor and the equation of state of warm dense aluminum in a two-temperature quasiequilibrium state, with the electron temperature higher than the ion temperature, are investigated using molecular-dynamics simulations based on ion-ion pair potentials constructed from a neutral pseudoatom model. Such pair potentials based on density functional theory are parameter-free and depend directly on the electron temperature and indirectly on the ion temperature, enabling efficient computation of two-temperature properties. Comparison with ab initio simulations and with other average-atom calculations for equilibrium aluminum shows good agreement, justifying a study of quasiequilibrium situations. Analyzing the van Hove function, we find that ion-ion correlations vanish in a time significantly smaller than the electron-ion relaxation time so that dynamical properties have a physical meaning for the quasiequilibrium state. A significant increase in the speed of sound is predicted from the modification of the dispersion relation of the ion acoustic mode as the electron temperature is increased. The two-temperature equation of state including the free energy, internal energy, and pressure is also presented.

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Phys. Rev. E 97, 043210– Published 30 April, 2018
  • Received 20 December 2017
  • Revised 20 March 2018
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