5 research outputs found
Pressure induced structural and dynamical changes in liquid Si. An ab-initio study
The static and dynamic properties of liquid Si at high-pressure have been
studied using the orbital free ab-initio molecular dynamics method. Four
thermodynamic states at pressures 4, 8, 14 and 23 GPa are considered. The
calculated static structure shows qualitative agreement with the available
experimental data. We analize the remarkable structural changes occurring
between 8 and 14 GPa along with its effect on several dynamic properties.Comment: 10 pages, 11 figures. Accepted for publication in Journal of Physics:
Condensed Matte
Density fluctuations and single-particle dynamics in liquid lithium
The single-particle and collective dynamical properties of liquid lithium
have been evaluated at several thermodynamic states near the triple point. This
is performed within the framework of mode-coupling theory, using a
self-consistent scheme which, starting from the known static structure of the
liquid, allows the theoretical calculation of several dynamical properties.
Special attention is devoted to several aspects of the single-particle
dynamics, which are discussed as a function of the thermodynamic state. The
results are compared with those of Molecular Dynamics simulations and other
theoretical approaches.Comment: 31 pages (in preprint format), 14 figures. Submitted to Phys. Rev.
Dynamical properties of liquid Al near melting. An orbital-free molecular dynamics study
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.Comment: 15 pages, 12 figures, 2 tables, submitted to PR
Cage diffusion in liquid mercury
We present inelastic neutron scattering measurements on liquid mercury at
room temperature for wave numbers in the range 0.3 7.0 \AA.
We find that the energy halfwidth of the incoherent part of the dynamic
structure factor is determinded by a self-diffusion process. The
halfwidth of the coherent part of shows the characteristic behavior
expected for a cage diffusion process. We also show that the response function
at small wave numbers exhibits a quasi-elastic mode with a time scale
characteristic of cage diffusion, however, its intensity is larger by an order
of magnitude than what would be expected for cage diffusion. We speculate on a
scenario in which the intensity of the cage diffusion mode at small wave
numbers is amplified through a valence fluctuation mechanism.Comment: 15 pages +5 figure