arXiv subjects
Publications and source records attributed to D. J. Gonzalez.
First principles molecular dynamics simulations have been performed for the liquid-vapor interfaces of liquid Li, Mg, Al and Si. We analize the oscillatory ionic and valence electronic density profiles obtained, their wavelengths and the mechanisms behind their relative phase-shift.
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.
The dynamic structure factor of the 7Li0.61Na0.39 liquid alloy at T=590 K has been calculated by ab initio molecular dynamics simulations using 2000 particles. For small wavevectors, 0.15 <= q/A-1 <= 1.6, we find clear side peaks in the partial dynamic structure factors. Whereas for q <= 0.25 A-1 the peak frequencies correspond to the hydrodynamic sound dispersion of the binary alloy, for greater q values we obtain two modes with phase velocities above and below the hydrodynamic sound. A smooth transition between hydrodynamic sound and the two collective modes is shown to take place in the range 0.25 <= q/A-1 <= 0.35. The mass ratio in this system, mNa/mLi = 3, is the smallest one so far for which the fast mode is observed. We also predict that inelastic X-ray scattering experiments would be able to detect the slow mode, and explain why the inelastic neutron scattering experiments [P.R. Gartyrell-Mills et al, Physica B 154, 1 (1988)] do not show any of these modes.
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.
The dynamical properties of liquid lithium at several thermodynamic states near the triple point have been studied within the framework of the mode-coupling theory. We present a self-consistent scheme which, starting from the knowledge of the static structural properties of the liquid system, allows the theoretical calculation of several single-particle and collective dynamical properties. The study is complemented by performing Molecular Dynamics simulations, and the obtained results are compared with the available experimental data.