Seeding approach to crystal nucleation.

Area of Science:

• Physical Chemistry
• Materials Science
• Computational Physics

Background:

• Homogeneous crystal nucleation is a fundamental process in materials science.
• Understanding nucleation kinetics is crucial for controlling material properties.
• Simulations offer a powerful tool to probe nucleation mechanisms.

Purpose of the Study:

• To investigate homogeneous crystal nucleation from metastable fluids.
• To evaluate the efficacy of the seeding technique across diverse systems.
• To compare simulation results with classical nucleation theory.

Main Methods:

• Utilized the seeding technique by embedding spherical crystal seeds in metastable fluids.
• Performed molecular simulations for mW water, Tosi-Fumi NaCl, Lennard-Jones, and Hard Sphere systems.
• Integrated simulation data with classical nucleation theory.

Main Results:

• Successfully described nucleation rates for all four systems over a broad metastability range.
• Obtained crystal-fluid interfacial free energy values in good agreement with direct calculations.
• Demonstrated the predictive power of the seeding technique.

Conclusions:

• The seeding technique is a robust and effective method for studying crystal nucleation.
• This approach provides accurate insights into nucleation rates and interfacial properties.
• Findings support the use of simulations and classical nucleation theory for understanding phase transitions.