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Glass polymorphism in amorphous germanium probed by first-principles computer simulations.

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  • 1Physics Division, School of Science and Technology, Università di Camerino, Via Madonna delle Carceri 62032, Camerino (MC), Italy.

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|December 9, 2015
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Summary
This summary is machine-generated.

High pressure transforms amorphous Germanium (Ge) from low-density (LDA) to high-density (HDA) states, increasing density by 14%. This structural change involves a shift from fourfold to sixfold coordination.

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Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Computational Chemistry

Background:

  • Amorphous Germanium (Ge) exhibits distinct low-density (LDA) and high-density (HDA) phases under pressure.
  • Understanding the LDA-HDA transition is crucial for predicting Ge behavior in extreme conditions.

Purpose of the Study:

  • To investigate the pressure-induced LDA-HDA transformation in amorphous Ge.
  • To accurately reproduce experimental findings and analyze the structural changes during the transition.

Main Methods:

  • First-principles molecular dynamics simulations.
  • Density functional theory (DFT) framework.
  • Analysis of pair distribution functions and bond-angle distributions.

Main Results:

  • Accurate reproduction of experimental LDA-HDA transition above 8 GPa.
  • Quantified density increase of approximately 14% during the LDA-HDA transformation.
  • Observed transformation from average fourfold coordination in LDA to sixfold coordination in HDA Ge.

Conclusions:

  • The study confirms the LDA-HDA transition in amorphous Ge at high pressures.
  • The transition is characterized by a significant density increase and a change in local atomic coordination.
  • Simulation results provide detailed insights into the structural evolution of amorphous Ge under pressure.