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

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.