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Unraveling liquid polymorphism in silicon driven out-of-equilibrium.

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Area of Science:

  • Condensed Matter Physics
  • Materials Science
  • Computational Chemistry

Background:

  • Supercooled liquid silicon exhibits distinct low-density liquid (LDL) and high-density liquid (HDL) polymorphs.
  • These polymorphs are metastable at rest and tend to crystallize.
  • Understanding their stability and properties is crucial for materials applications.

Purpose of the Study:

  • To investigate the properties of supercooled liquid silicon under shear.
  • To determine conditions for stabilizing LDL and HDL polymorphs using shear.
  • To analyze the impact of shear on structural, energetic, and entropic features.

Main Methods:

  • Nonequilibrium molecular dynamics simulations.
  • Systematically varying density and shear rates.
  • Analysis of structural order, energy, and two-body entropy.

Main Results:

  • Shear successfully stabilizes both LDL and HDL liquid polymorphs of silicon.
  • Identified specific ranges of density and shear rates for LDL and HDL stabilization.
  • Demonstrated the competition between shear and tetrahedral order affecting two-body entropy.

Conclusions:

  • Shear can be a powerful tool to stabilize metastable liquid phases of silicon.
  • Stabilized liquid polymorphs exhibit unique properties (e.g., metallic HDL, semimetallic LDL).
  • This opens avenues for exploring novel material properties and applications.