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Interplay between structure and size in a critical crystal nucleus
Daniele Moroni1, Pieter Rein ten Wolde, Peter G Bolhuis
1van 't Hoff Institute for Molecular Sciences, Universiteit van Amsterdam, Nieuwe Achtergracht 166, 1018 WV Amsterdam, The Netherlands.
Physical Review Letters
|August 11, 2005
Summary
We studied crystal nucleation in liquids, finding diverse pathways. Nuclei can be small and ordered or large and disordered, revealing complex crystal formation dynamics.
Area of Science:
- Physical Chemistry
- Materials Science
- Computational Physics
Background:
- Crystal nucleation is crucial for material properties.
- Understanding nucleation pathways is key to controlling crystallization.
- Lennard-Jones systems are standard models for studying phase transitions.
Purpose of the Study:
- To investigate the kinetics and pathways of crystal nucleation.
- To determine the rate constant for nucleation in an undercooled liquid.
- To elucidate the structural characteristics of critical nuclei.
Main Methods:
- Utilized various path-sampling techniques.
- Simulated an undercooled Lennard-Jones liquid.
- Analyzed the ensemble of nucleation pathways.
Main Results:
- Obtained the rate constant for crystal nucleation.
- Identified multiple distinct pathways for nucleation.
- Observed critical nuclei ranging from small, face-centered cubic to large, body-centered cubic structures.
- Found that both cluster size and crystal structure quality define the reaction coordinate.
Conclusions:
- Crystal nucleation is a complex process with diverse structural outcomes.
- The reaction coordinate for nucleation must account for both size and structural order.
- Path-sampling methods are effective for studying nucleation dynamics.