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Crystallization induced by multiple seeds: dynamical density functional approach.

T Neuhaus1, M Schmiedeberg2, H Löwen1

  • 1Institut für Theoretische Physik II: Weiche Materie, Heinrich-Heine-Universität Düsseldorf, Universitätsstraße 1, D-40225 Düsseldorf, Germany.

Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics
|February 4, 2014
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Summary
This summary is machine-generated.

This study explores polycrystal formation in undercooled fluids using microscopic dynamical density functional theory. Results reveal that undercooling, seed size, and orientation dictate whether a monocrystal, two separate crystals, or no crystals form.

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Area of Science:

  • Materials Science
  • Statistical Physics
  • Computational Chemistry

Background:

  • Polycrystal formation is crucial in materials science.
  • Understanding crystal growth dynamics is essential for controlling material properties.

Purpose of the Study:

  • To investigate the dynamical formation of polycrystals.
  • To explore the influence of undercooling, seed size ratio, and relative orientation on crystal growth.
  • To elucidate the particle-resolved structure and growth mechanisms of polycrystalline materials.

Main Methods:

  • Microscopic dynamical density functional theory (dDFT).
  • Simulation of crystal growth around multiple crystalline seeds in an undercooled fluid.
  • Application of a fundamental-measure density functional for two-dimensional hard disk systems.

Main Results:

  • Identified three distinct final states: no crystallization, monocrystal formation, or two crystallites with a grain boundary.
  • Demonstrated the dependence of the final state on undercooling, seed size ratio, and relative crystal orientation.
  • Provided insights into the particle-resolved structure and growth dynamics.

Conclusions:

  • The study provides a fundamental understanding of polycrystal formation pathways.
  • Results offer insights into controlling polycrystalline structures through external parameters.
  • Highlights the utility of dDFT in studying complex material formation processes.