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Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
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Crystallization and aging in hard-sphere glasses.

C Valeriani1, E Sanz, E Zaccarelli

  • 1SUPA, School of Physics and Astronomy, The University of Edinburgh, Edinburgh, UK. cvaleria@ph.ed.ac.uk

Journal of Physics. Condensed Matter : an Institute of Physics Journal
|April 29, 2011
PubMed
Summary
This summary is machine-generated.

Molecular dynamics simulations reveal that hard-sphere systems exhibit conventional crystal nucleation and growth near melting. At higher concentrations, a spinodal-like regime emerges, reducing nucleation barriers and influencing glass formation.

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Area of Science:

  • Physics
  • Materials Science
  • Computational Chemistry

Background:

  • Hard-sphere systems are fundamental models for understanding phase transitions in condensed matter.
  • Previous simulations explored crystallization and glass formation but with smaller system sizes.
  • Investigating large systems and initial state dependence is crucial for accurate modeling.

Purpose of the Study:

  • To investigate crystallization and glass formation in large hard-sphere systems using molecular dynamics.
  • To examine the influence of initial system state on crystallization dynamics.
  • To explore phase behavior at high particle concentrations.

Main Methods:

  • Molecular dynamics (MD) simulations were performed on systems with up to N = 86,400 equal-sized particles.
  • A Monte Carlo 'constrained aging' method was developed to discourage crystallization.
  • Simulations were conducted at various volume fractions (φ) to study phase transitions.

Main Results:

  • Simulations with large systems (N=86,400) confirmed previous findings from smaller systems.
  • A crossover from nucleation-growth to a spinodal-like regime was observed near melting concentrations.
  • Constrained aging in smaller systems (N=3200) promoted particle caging but did not prevent crystallization at φ = 0.61.

Conclusions:

  • Hard-sphere systems show distinct crystallization behaviors depending on concentration and initial state.
  • The spinodal-like regime at high concentrations suggests a negligible free energy barrier to nucleation.
  • Even with aging, crystallization occurred at φ = 0.61, while φ = 0.62 remained below full crystallization, highlighting the complexity of glass formation.