dorsal/arxiv
View SchemaMelting and evaporation transitions in small Al clusters: canonical Monte-Carlo simulations
| Authors | Ralph Werner |
|---|---|
| Categories | |
| ArXiv ID | physics/0412023 |
| URL | https://arxiv.org/abs/physics/0412023 |
| DOI | 10.1140/epjb/e2005-00026-6 |
Abstract
A dimer of bound atoms cannot melt, only dissociate. Bulk metals show a well defined first order transition between their solid and liquid phases. The appearance of the melting transition is explored for increasing clusters sizes via the signatures in the specific heat and the root mean square of the bond lengths $\delta_{\rm B}$ (Berry parameter) by means of Monte-Carlo simulations of Al clusters modelled by Gupta potentials. Clear signatures of a melting transition appear for $N\sim 6$ atoms. Closed-shell effects are shown for clusters with up to 56 atoms. The melting transition is compared in detail with the dissociation transition, which induces a second and possibly much larger local maximum in the specific heat at higher temperatures. Larger clusters are shown to fragment into dimers and trimers, which in turn dissociate at higher temperatures.
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"abstract": "A dimer of bound atoms cannot melt, only dissociate. Bulk metals show a well\ndefined first order transition between their solid and liquid phases. The\nappearance of the melting transition is explored for increasing clusters sizes\nvia the signatures in the specific heat and the root mean square of the bond\nlengths $\\delta_{\\rm B}$ (Berry parameter) by means of Monte-Carlo simulations\nof Al clusters modelled by Gupta potentials. Clear signatures of a melting\ntransition appear for $N\\sim 6$ atoms. Closed-shell effects are shown for\nclusters with up to 56 atoms. The melting transition is compared in detail with\nthe dissociation transition, which induces a second and possibly much larger\nlocal maximum in the specific heat at higher temperatures. Larger clusters are\nshown to fragment into dimers and trimers, which in turn dissociate at higher\ntemperatures.",
"arxiv_id": "physics/0412023",
"authors": [
"Ralph Werner"
],
"categories": [
"physics.atm-clus",
"cond-mat.stat-mech",
"physics.comp-ph"
],
"doi": "10.1140/epjb/e2005-00026-6",
"title": "Melting and evaporation transitions in small Al clusters: canonical Monte-Carlo simulations",
"url": "https://arxiv.org/abs/physics/0412023"
},
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