dorsal/arxiv
View SchemaComposition-induced structural transitions in mixed rare-gas clusters
| Authors | F. Calvo, E. Yurtsever |
|---|---|
| Categories | |
| ArXiv ID | physics/0403048 |
| URL | https://arxiv.org/abs/physics/0403048 |
| DOI | 10.1103/PhysRevB.70.045423 |
Abstract
The low-energy structures of mixed Ar--Xe and Kr--Xe Lennard-Jones clusters are investigated using a newly developed parallel Monte Carlo minimization algorithm with specific exchange moves between particles or trajectories. Tests on the 13- and 19- atom clusters show a significant improvement over the conventional basin-hopping method, the average search length being reduced by more than one order of magnitude. The method is applied to the more difficult case of the 38-atom cluster, for which the homogeneous clusters have a truncated octahedral shape. It is found that alloys of dissimilar elements (Ar--Xe) favor polytetrahedral geometries over octahedra due to the reduced strain penalty. Conversely, octahedra are even more stable in Kr--Xe alloys than in Kr_38 or Xe_38, and they show a core-surface phase separation behavior. These trends are indeed also observed and further analysed on the 55-atom cluster. Finally, we correlate the relative stability of cubic structures in these clusters to the glassforming character of the bulk mixtures.
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"abstract": "The low-energy structures of mixed Ar--Xe and Kr--Xe Lennard-Jones clusters\nare investigated using a newly developed parallel Monte Carlo minimization\nalgorithm with specific exchange moves between particles or trajectories. Tests\non the 13- and 19- atom clusters show a significant improvement over the\nconventional basin-hopping method, the average search length being reduced by\nmore than one order of magnitude. The method is applied to the more difficult\ncase of the 38-atom cluster, for which the homogeneous clusters have a\ntruncated octahedral shape. It is found that alloys of dissimilar elements\n(Ar--Xe) favor polytetrahedral geometries over octahedra due to the reduced\nstrain penalty. Conversely, octahedra are even more stable in Kr--Xe alloys\nthan in Kr_38 or Xe_38, and they show a core-surface phase separation behavior.\nThese trends are indeed also observed and further analysed on the 55-atom\ncluster. Finally, we correlate the relative stability of cubic structures in\nthese clusters to the glassforming character of the bulk mixtures.",
"arxiv_id": "physics/0403048",
"authors": [
"F. Calvo",
"E. Yurtsever"
],
"categories": [
"physics.atm-clus",
"physics.comp-ph"
],
"doi": "10.1103/PhysRevB.70.045423",
"title": "Composition-induced structural transitions in mixed rare-gas clusters",
"url": "https://arxiv.org/abs/physics/0403048"
},
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