Pressure induced structural and dynamical changes in liquid Si. An ab-initio study

Details Pressure induced structural and dynamical changes in liquid Si. An ab-initio study Pressure induced structural and dynamical changes in liquid Si. An ab-initio study

2006-03-21

arxiv.org/abs/cond-mat/0603554v1

Physics

Condensed Matter

Materials Science

10 pages, 11 figures. Accepted for publication in Journal of Physics: Condensed Matter

Scientific paper

10.1088/0953-8984/18/15/006

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.

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