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Phase behavior of the 38-atom Lennard-Jones cluster
Ist Teil von
The Journal of chemical physics, 2014-03, Vol.140 (10), p.104312-104312
Ort / Verlag
United States: American Institute of Physics
Erscheinungsjahr
2014
Link zum Volltext
Quelle
AIP Journals Complete
Beschreibungen/Notizen
We have developed a coarse-grained description of the phase behavior of the isolated 38-atom Lennard-Jones cluster (LJ38). The model captures both the solid-solid polymorphic transitions at low temperatures and the complex cluster breakup and melting transitions at higher temperatures. For this coarse model development, we employ the manifold learning technique of diffusion mapping. The outcome of the diffusion mapping analysis over a broad temperature range indicates that two order parameters are sufficient to describe the cluster's phase behavior; we have chosen two such appropriate order parameters that are metrics of condensation and overall crystallinity. In this well-justified coarse-variable space, we calculate the cluster's free energy landscape (FEL) as a function of temperature, employing Monte Carlo umbrella sampling. These FELs are used to quantify the phase behavior and onsets of phase transitions of the LJ38 cluster.