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Related Experiment Videos

Lindemann measures for the solid-liquid phase transition.

Charusita Chakravarty1, Pablo G Debenedetti, Frank H Stillinger

  • 1Department of Chemistry, Indian Institute of Technology-Delhi, Hauz Khas, New Delhi 110017, India. charus@chemistry.iitd.ernet.in

The Journal of Chemical Physics
|June 8, 2007
PubMed
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New Lindemann measures reveal insights into the solid-liquid phase transition. These measures, particularly single-particle return distance, predict melting points and identify supercooled liquid states in Lennard-Jones systems.

Area of Science:

  • Condensed matter physics
  • Materials science
  • Statistical mechanics

Background:

  • The solid-liquid phase transition is a fundamental phenomenon in materials science.
  • Predicting melting temperatures is crucial for understanding material behavior.
  • Existing methods like the Lindemann parameter offer valuable insights but can be further refined.

Purpose of the Study:

  • To apply generalized Lindemann measures to investigate the solid-liquid phase transition in a Lennard-Jones-type system.
  • To identify key quantities that characterize the transition and supercooled states.
  • To correlate particle dynamics with local structural order during phase transitions.

Main Methods:

  • Development and application of Lindemann measures based on positional deviations and return distances.

Related Experiment Videos

  • Analysis of mechanically stable inherent structure configurations.
  • Calculation of the single-particle return distance-squared distribution and its moments.
  • Correlation analysis with local bond orientational order parameter.

    • Main Results:

    • The single-particle return distance-squared distribution is identified as a key quantity for understanding the phase transition.
    • The first moment of this distribution relates to the traditional Lindemann parameter.
    • Correlations reveal insights into melting mechanisms by linking particle motion and local order.
    • Generalized Lindemann measures clearly indicate the transition to metastable, supercooled liquid regimes.

    Conclusions:

    • Generalized Lindemann measures provide sensitive indicators of the thermodynamic freezing transition.
    • These measures offer landscape-based insights into the behavior of supercooled liquids.
    • The study advances the understanding of phase transitions in Lennard-Jones-type systems through novel dynamical measures.