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Dynamical properties of liquid Al near melting: An orbital-free molecular dynamics study

The American Physical Society
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  • Dinámica Molecular
  • Physics


The static and dynamic structure of liquid Al is studied using the orbital free ab initio molecular dynamics method. Two thermodynamic states along the coexistence line are considered, namely T=943 and 1323 K, for which x-ray and neutron scattering data are available. A kinetic-energy functional which fulfills a number of physically relevant conditions is employed, along with a local first-principles pseudopotential. In addition to a comparison with experiment, we also compare our ab initio results with those obtained from conventional molecular-dynamics simulations using effective interionic pair potentials derived from second-order pseudopotential perturbation theory.

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