Document Type
Article
Date of Original Version
3-2-2005
Department
Chemistry
Abstract
Phase change phenomena in clusters are often modeled by augmenting physical interaction potentials with an external constraining potential to handle evaporation processes in finite temperature simulations. These external constraining potentials exert a pressure on the cluster. The influence of this constraining pressure on phase change phenomena in 38-atom Lennard-Jones clusters is investigated, and it is demonstrated that modest changes in the parameters of the constraining potential can lead to an order of magnitude change in the constraining pressure. At sufficiently high pressures the solid to solidlike phase change region in the 38-atom Lennard-Jones cluster is completely eliminated.
Citation/Publisher Attribution
Sabo, D., Freeman, D. L. & Doll, J. D. (2005). Pressure Dependent Study of the Solid-Solid Phase Change in 38-Atom Lennard-Jones Cluster. Journal of Chemical Physics, 122, 094716. doi: 10.1063/1.1857521
Available at: http://dx.doi.org/10.1063/1.1857521
Terms of Use
All rights reserved under copyright.
Publisher Statement
© 2005 American Institute of Physics.