In-layer stacking competition during ice growth.

Area of Science:

• Materials Science
• Physical Chemistry
• Computational Physics

Background:

• Ice crystal growth exhibits anisotropic rates and contains planar defects.
• Understanding these growth phenomena is crucial for various scientific and industrial applications.

Purpose of the Study:

• To investigate the molecular mechanisms of ice growth on basal and prismatic faces using molecular dynamics simulations.
• To elucidate the reasons behind unequal growth rates and defect formation during ice crystallization.

Main Methods:

• Utilized molecular dynamics (MD) simulations with the TIP5P-E water model.
• Analyzed time evolution of 2D density profiles and layer formation kinetics at 11 K supercooling.
• Compared ice growth on hexagonal ice basal and prismatic faces.

Main Results:

• Observed competitive growth of hexagonal and cubic ice arrangements within layers on the basal face.
• Found insignificant in-layer stacking competition on the prismatic face.
• Demonstrated that basal face stacking competition delays overlying layer formation and overall ice growth.
• Identified rapid overlying layer growth during long-lasting basal face competition as a cause of planar defects.

Conclusions:

• In-layer stacking competition on the basal face significantly impacts ice growth kinetics and morphology.
• The observed phenomena explain slower ice growth and increased defect formation on basal compared to prismatic faces.
• Findings provide molecular-level insights into ice crystallization processes and defect formation mechanisms.