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Pressure dependent study of the solid-solid phase change in 38-atom Lennard-Jones cluster
Dubravko Sabo1, David L Freeman, J D Doll
1Department of Chemistry, University of Rhode Island, Kingston, Rhode Island 02881, USA.
The Journal of Chemical Physics
|April 20, 2005
Summary
External pressure significantly impacts phase transitions in Lennard-Jones clusters. High constraining pressures can entirely eliminate solid-to-solid-like phase changes in 38-atom clusters.
Area of Science:
- Physical Chemistry
- Computational Nanoscience
Background:
- Phase change phenomena in clusters are crucial for understanding material properties.
- Simulations often use external potentials to model evaporation, introducing pressure effects.
Purpose of the Study:
- To investigate the influence of constraining pressure on phase change phenomena.
- To analyze these effects in 38-atom Lennard-Jones clusters.
Main Methods:
- Augmenting physical interaction potentials with external constraining potentials.
- Performing finite temperature simulations of Lennard-Jones clusters.
Main Results:
- Modest changes in constraining potential parameters yield large pressure variations.
- Sufficiently high pressures eliminate the solid-to-solid-like phase change region.
Conclusions:
- Constraining pressure is a critical factor in cluster phase transitions.
- The solid-to-solid-like phase change is sensitive to external pressure in small clusters.