Simulating intergrowth formation in zeolite crystals: impact on habit and functionality

Area of Science:

• Materials Science
• Computational Chemistry
• Crystallography

Background:

• Crystal growth simulations are crucial for understanding material properties.
• Stacking faults and disorder significantly impact crystal habit and surface topography.
• Existing simulation methods may not fully capture the effects of disorder on crystal growth.

Purpose of the Study:

• To develop and present a kinetic Monte-Carlo methodology for simulating crystal growth in materials with stacking faults.
• To explore the influence of disorder on crystal habit and nanoscale surface topography.
• To validate the simulation results against experimental data for intergrown zeolite materials.

Main Methods:

• A kinetic Monte-Carlo methodology was employed to simulate crystal growth and dissolution events.
• The CrystalGrower software package was modified to incorporate disorder.
• Simulations were performed on intergrown zeolite T and zeolite beta structures.
• Results were validated using scanning electron microscopy, atomic force microscopy, and X-ray diffraction.

Main Results:

• The simulations demonstrated that intergrown structures lead to characteristic roughening of specific crystal facets in both zeolite T and zeolite beta.
• In zeolite beta, internal defects with a non-homogeneous distribution were observed.
• The simulated crystal habit and nanoscale surface topography changes due to disorder were successfully explored.
• Validation against experimental data confirmed the accuracy of the simulation methodology.

Conclusions:

• The developed kinetic Monte-Carlo methodology effectively simulates crystal growth in materials with stacking faults.
• Disorder, particularly in intergrown structures, significantly influences crystal habit and surface morphology.
• The simulation approach provides a generally applicable tool for studying various crystal systems and their defects.