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Metastable structures with modified weighted density-functional theory.

Charanbir Kaur1, Shankar P Das

  • 1School of Physical Sciences, Jawaharlal Nehru University, New Delhi 110067, India.

Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics
|February 28, 2002
PubMed
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Researchers studied supercooled liquid free energy using density-functional theory. Heterogeneous structures with weak mass localization are more stable than hard-sphere glass near freezing.

Area of Science:

  • Condensed matter physics
  • Statistical mechanics

Background:

  • Supercooled liquids exhibit complex behavior near the glass transition.
  • Understanding the free energy landscape is crucial for predicting liquid properties.

Purpose of the Study:

  • Investigate the free energy of supercooled liquids near the freezing point.
  • Identify and characterize stable structural minima in the supercooled state.

Main Methods:

  • Employed the density-functional approach.
  • Utilized the modified weighted density approximation.

Main Results:

  • Detected minima corresponding to heterogeneous structures with weak mass localization.
  • Found these heterogeneous structures to be more stable than the hard-sphere glass state within a specific density range.

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Conclusions:

  • Heterogeneous structures represent a more stable state for supercooled liquids than previously assumed hard-sphere models in certain conditions.
  • The findings provide insights into the nature of the glass transition and liquid structure.