7 research outputs found
Structural and dynamical properties of liquid Si. An orbital-free molecular dynamics study
Several static and dynamic properties of liquid silicon near melting have
been determined from an orbital free {\em ab-initio} molecular dynamics
simulation. The calculated static structure is in good agreement with the
available X-ray and neutron diffraction data. The dynamical structure shows
collective density excitations with an associated dispersion relation which
closely follows recent experimental data. It is found that liquid silicon can
not sustain the propagation of shear waves which can be related to the power
spectrum of the velocity autocorrelation function. Accurate estimates have also
been obtained for several transport coefficients. The overall picture is that
the dynamic properties have many characteristics of the simple liquid metals
although some conspicuous differences have been found.Comment: 12 pages, 11 figure
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