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An investigation of the local structure and dynamic properties of undercooled liquid silicon using the orbital-free ab-initio molecular dynamics method

  • M. Çolakogullari
  • S. Dalgıç
  • L. E. González
  • D. J. González
Regular Article

Abstract

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.

Keywords

European Physical Journal Special Topic Mean Square Displacement Static Structure Factor Undercooled State High Density Liquid 
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Copyright information

© EDP Sciences and Springer 2011

Authors and Affiliations

  • M. Çolakogullari
    • 1
  • S. Dalgıç
    • 1
  • L. E. González
    • 2
  • D. J. González
    • 2
  1. 1.Physics DepartmentTrakya UniversityEdirneTurkey
  2. 2.Departamento de Física TeóricaUniversidad de ValladolidValladolidSpain

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