Yazar "Gonzalez, L. E." seçeneğine göre listele
Listeleniyor 1 - 2 / 2
Sayfa Başına Sonuç
Sıralama seçenekleri
Öğe An investigation of the local structure and dynamic properties of undercooled liquid silicon using the orbital-free ab-initio molecular dynamics method(Springer Heidelberg, 2011) Colakogullari, M.; Dalgic, S.; Gonzalez, L. E.; Gonzalez, D. J.We present results for the static and dynamic structural properties of undercooled liquid Si, at several temperatures between 1550K and 1100K, 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.Öğe Structural and dynamical properties of liquid Mg. An orbital-free molecular dynamics study(Iop Publishing Ltd, 2009) Sengul, S.; Gonzalez, D. J.; Gonzalez, L. E.Several static and dynamic properties of liquid magnesium near melting have been evaluated by the orbital-free ab initio molecular dynamics method. The calculated static structure shows good agreement with recent experimental data, including an asymmetric second peak in the structure factor which has been linked to the existence of an important icosahedral short-range order in the liquid. As for the dynamic structure, we obtain collective density excitations with an associated dispersion relation which closely follows recent experimental results. Accurate estimates have also been obtained for several transport coefficients.