CrystalGrower: a generic computer program for Monte Carlo modelling of crystal growth

Area of Science:

• Materials Science
• Crystallography
• Computational Modeling

Background:

• Understanding crystal growth mechanisms is crucial for materials science.
• Simulating crystal habit and surface topography aids in predicting material properties.

Purpose of the Study:

• To introduce CrystalGrower, a novel Monte Carlo simulation tool.
• To enable rapid simulation of crystal surface maps and habit.
• To investigate crystal growth under various conditions and defect influences.

Main Methods:

• Monte Carlo simulation based on nanoscopic level coarse-graining.
• Modeling of crystal habit and surface topography simultaneously.
• Incorporation of screw dislocations, point defects, and growth modifiers.

Main Results:

• Faithful reproduction of crystal rounding at low supersaturation/undersaturation.
• Simulation of crystal surface maps comparable to scanning probe microscopy data.
• Ability to model effects of growth modifiers via site-specific poisoning.

Conclusions:

• CrystalGrower provides a comprehensive tool for understanding crystal growth.
• The simulation tool aids in controlling crystal growth outcomes.
• It facilitates deeper comprehension of key experimental parameters influencing crystal formation.