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Area of Science:

  • Materials Science
  • Physical Chemistry
  • Computational Materials Science

Background:

  • Heterogeneous nucleation is crucial for materials processing.
  • Controlling crystallization pathways and polymorphs remains a challenge.

Purpose of the Study:

  • To elucidate the atomistic mechanism of heterogeneous nucleation in Nickel (Ni).
  • To investigate the role of templates in mediating crystallization and influencing polymorph selection.

Main Methods:

  • Atomistic simulations using transition path sampling.
  • Analysis of liquid structural features and bond-orientational order.

Main Results:

  • Identified a template precursor-mediated mechanism for Ni crystallization.
  • Demonstrated that templates modify liquid structure, promoting ordered precursor regions.
  • Established a link between liquid heterogeneity and template nucleation efficiency.

Conclusions:

  • Template effectiveness depends on their ability to induce liquid ordering.
  • Understanding liquid heterogeneity is key to controlling nucleation efficiency and polymorph outcomes.
  • This work provides fundamental insights for designing templated crystallization processes.