An investigation of the local structure and dynamic properties of undercooled liquid silicon using the orbital-free ab-initio molecular dynamics method
1 Physics Department, Trakya University, 22100 Edirne, Turkey
2 Departamento de Física Teórica, Universidad de Valladolid, 47011 Valladolid, Spain
Revised: 13 April 2011
Published online: 30 May 2011
We present results for the static and dynamic structural properties of undercooled liquid Si, at several temperatures between 1550 K and 1100 K, obtained through orbital-free ab-initio molecular dynamics simulations. The local bond angle distributions show a modest increase in the tetrahedral order upon decreasing the temperature. We also analyze the variation of several dynamic magnitudes and transport properties with temperature, showing a tendency to sustain shear waves for some wavevectors as undercooling is deepened. We compare our orbital-free ab-initio results with the limited experimental data available, as well as with results of other ab-initio simulations.
© EDP Sciences, Springer-Verlag, 2011