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Amorphous solids under open-boundary conditions exhibit fewer low-frequency vibrations, enhancing stability. Slow annealing protocols and system size influence vibrational localization and stability in these materials.

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Area of Science:

  • Condensed Matter Physics
  • Materials Science
  • Computational Materials Science

Background:

  • Periodic boundary conditions are standard for simulating solids, but may not reflect real-world open systems.
  • Understanding vibrational properties is key to material stability and response.

Purpose of the Study:

  • Investigate vibrational properties of amorphous solids under open-boundary conditions.
  • Compare these properties to those under periodic boundary conditions.
  • Explore the impact of annealing protocols and system size on vibrational behavior.

Main Methods:

  • Molecular dynamics simulations of amorphous solids with open boundaries.
  • Analysis of vibrational density of states (VDOS).
  • Anharmonic analysis of low-frequency vibrational modes.
  • Systematic variation of system size and annealing rates.

Main Results:

  • Open-boundary amorphous solids show suppressed low-frequency vibrational modes compared to periodic counterparts.
  • The VDOS follows a modified power law ( in 2D, in 3D) under open boundaries.
  • Slow annealing protocols enhance stability and reduce low-frequency modes.
  • Smaller systems exhibit increased vibrational localization.
  • Applied stress via confinement recovers the standard behavior.

Conclusions:

  • Open-boundary conditions significantly alter the vibrational dynamics of amorphous solids, leading to enhanced stability.
  • The findings highlight the importance of boundary conditions and preparation protocols in simulations.
  • This work provides insights into the mechanical properties and stability of amorphous materials in realistic scenarios.