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Crystal Nucleation Kinetics in Supercooled Germanium: MD Simulations versus Experimental Data.

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Classical nucleation theory (CNT) accurately predicts nucleation rates in supercooled liquids. Molecular dynamics simulations of germanium confirm CNT

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Area of Science:

  • Materials Science
  • Physical Chemistry
  • Computational Physics

Background:

  • Classical nucleation theory (CNT) is crucial for understanding supercooled liquids.
  • Its validity has been debated for nearly a century.

Purpose of the Study:

  • To validate the classical nucleation theory (CNT) using molecular dynamics simulations.
  • To investigate nucleation kinetics in supercooled germanium.

Main Methods:

  • Comprehensive molecular dynamics simulations of germanium nucleation.
  • Employing the Stillinger-Weber potential across a supercooling range (T/Tm = 0.70-0.86).
  • Utilizing the seeding method to determine critical nucleus size and interfacial properties.

Main Results:

  • Simulations determined critical nucleus sizes (n* = 150-1300 atoms) and interfacial transport coefficients.
  • CNT accurately predicted experimental nucleation rates using simulation-derived parameters.
  • Calculated nucleation rates aligned with experimental data without fitting parameters.

Conclusions:

  • The study provides strong evidence supporting the validity of classical nucleation theory (CNT).
  • Molecular dynamics simulations offer a robust method for validating theoretical models in materials science.
  • Findings contribute to a deeper understanding of phase transitions in supercooled systems.