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Transitions between disordered phases in supercooled liquid silicon.

Caetano R Miranda1, Alex Antonelli

  • 1Instituto de Fisica Gleb Wataghin, Universidade Estadual de Campinas, CP 6165, CEP 13083-970, Campinas, SP, Brazil. cmiranda@ictp.trieste.it

The Journal of Chemical Physics
|July 23, 2004
PubMed
Summary

Computer simulations reveal two distinct transitions in supercooled liquid silicon at zero pressure: a weak first-order liquid-liquid transition at 1135 K and a continuous liquid-amorphous transition at 843 K.

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Area of Science:

  • Materials Science
  • Computational Physics
  • Physical Chemistry

Background:

  • Supercooled liquids exhibit complex phase behaviors.
  • Understanding transitions in disordered materials like silicon is crucial for materials science.
  • Previous studies on silicon's phase transitions have been limited.

Purpose of the Study:

  • To investigate the transitions between disordered phases in supercooled liquid silicon.
  • To compute thermodynamic properties using free energy calculations.
  • To validate simulation methods against experimental data.

Main Methods:

  • Utilized computer simulations to model liquid silicon.
  • Employed the reversible scaling method for free energy computation.
  • Used the environment-dependent interatomic potential for accurate interactions.

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Main Results:

  • Calculated free energies for crystalline and liquid silicon show excellent agreement with experimental data at zero pressure.
  • Identified a weak first-order liquid-liquid transition at 1135 K.
  • Observed a continuous liquid-amorphous transition at 843 K.

Conclusions:

  • The findings support the existence of a second critical point for liquid-liquid transitions at negative pressure.
  • The study provides new insights into the phase diagram of silicon.
  • Simulation results are consistent with theoretical predictions for supercooled liquids.