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Recrystallization: Solid–Solution Equilibria01:10

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Recrystallization is a purification technique used to separate impurities from solid compounds. In this technique, no chemical reactions occur. Instead, it exploits physical properties only, specifically, the solubility differences between the desired compound and impurities, either at a single temperature or at different temperatures, and under other selected conditions. The solid-solution equilibrium (solubility equilibrium) of each component in the solution represents a binary phase...
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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 of a binary Lennard-Jones mixture.

Swetlana Jungblut1, Christoph Dellago

  • 1Faculty of Physics, University of Vienna, Wien, Austria. swetlana.jungblut@univie.ac.at

The Journal of Chemical Physics
|March 17, 2011
PubMed
Summary

This study reveals that binary mixtures crystallize slower than pure fluids, forming complex structures with distinct core and surface layers. This crystallization process is hindered by unique structural dynamics within the mixture.

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Area of Science:

  • Materials Science
  • Chemical Physics
  • Computational Chemistry

Background:

  • Understanding crystallization kinetics is crucial for materials design and processing.
  • Binary mixtures exhibit complex phase behavior compared to pure substances.
  • Molecular dynamics simulations offer insights into atomic-scale processes.

Purpose of the Study:

  • To investigate the crystallization mechanism and kinetics of an undercooled 3:1 binary Lennard-Jones mixture.
  • To compare the crystallization behavior of the binary mixture with that of a pure fluid.
  • To identify factors influencing nucleation rates and crystal growth in binary systems.

Main Methods:

  • Transition interface path sampling (TIPS) combined with molecular dynamics (MD) simulations.
  • Utilized a 3:1 binary Lennard-Jones mixture with specific diameter ratio (0.85) and interaction strengths.
  • Analyzed the structure of crystalline clusters, including core and surface layer composition.

Main Results:

  • The binary mixture freezes forming crystalline clusters with a face-centered cubic (fcc)-rich core and a body-centered cubic (bcc)-rich surface layer.
  • Nucleation rates in the mixture are significantly lower than in pure fluids, even at similar undercooling levels.
  • Crystal growth in the mixture is approximately one order of magnitude slower than in pure systems.
  • The presence of icosahedral structures in both the growing crystal and surrounding liquid may contribute to the slow dynamics.

Conclusions:

  • Binary mixtures exhibit distinct crystallization mechanisms and slower kinetics compared to pure substances.
  • The observed structural characteristics (fcc-rich core, bcc-rich surface) influence the crystallization process.
  • Icosahedral structures and their relaxation dynamics are potential factors slowing down crystallization in binary mixtures.