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Crystal Growth: Principles of Crystallization01:25

Crystal Growth: Principles of Crystallization

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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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Optimizing the Growth of Endothiapepsin Crystals for Serial Crystallography Experiments
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Amorphous nucleation precursor in highly nonequilibrium fluids.

Gyula I Tóth1, Tamás Pusztai, György Tegze

  • 1Research Institute for Solid State Physics and Optics, P.O. Box 49, H-1525 Budapest, Hungary.

Physical Review Letters
|November 24, 2011
PubMed
Summary

Dynamical density-functional simulations show amorphous solids form first during crystal nucleation in undercooled liquids. This amorphous phase promotes body-centered cubic (bcc) crystal formation while hindering face-centered cubic (fcc) and hexagonal close-packed (hcp) structures.

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Area of Science:

  • Condensed matter physics
  • Materials science
  • Computational chemistry

Background:

  • Understanding crystal nucleation is crucial for controlling material properties.
  • Undercooled liquids present complex pathways to solid formation.
  • Previous models often simplified initial solid phases.

Purpose of the Study:

  • To investigate the initial structural evolution during crystal nucleation in undercooled liquids.
  • To elucidate the role of the first-formed solid phase in subsequent crystal structure selection.
  • To connect simulation findings to the underlying interatomic interactions.

Main Methods:

  • Employing dynamical density-functional theory (DDFT) simulations.
  • Analyzing the structural characteristics of the nascent solid phase.
  • Deducing the effective interaction potential from the simulated amorphous structure.

Main Results:

  • The initial solid phase observed is amorphous, not crystalline.
  • This amorphous structure facilitates the nucleation of body-centered cubic (bcc) crystals.
  • Conversely, the amorphous phase suppresses the formation of face-centered cubic (fcc) and hexagonal close-packed (hcp) crystal structures.
  • Specific features of the deduced effective interaction potential correlate with these nucleation behaviors.

Conclusions:

  • The initial amorphous solid acts as a critical intermediate in crystal nucleation.
  • The interplay between the amorphous structure and interatomic forces dictates the preferred crystalline polymorph.
  • These findings offer new insights into controlling crystallization pathways in undercooled systems.