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

David J. Gonzalez·Luis Enrique Gonzalez·Jose Manuel Lopez·Malcolm J. Stott
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Abstract

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 K and 1323 K for which X-ray and neutron scattering data are available. A new 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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David J. Gonzalez, Luis Enrique Gonzalez, Jose Manuel Lopez, Malcolm J. Stott. 2001-11-09. Dynamical properties of liquid Al near melting. An orbital-free molecular dynamics study. https://doi.org/10.1103/physrevb.65.184201

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