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Theoretical study of the melting of aluminum clustersEva G. Noya, Jonathan P. K. Doye and Florent CalvoPhys. Rev. B 73, 125407 (2006)AbstractThe melting of Al clusters in the size range 49<=N<=62 has been studied using two model interatomic potentials. The results for the two models are significantly different. The glue potential exhibits a smooth relatively featureless heat capacity curve for all sizes except for N=54 and N=55, sizes at which icosahedral structures are favoured over the polytetrahedral. Gupta heat capacity curves, instead, show a well-defined peak that is indicative of a first-order-like transition. The differences between the two models reflect the different ground-state structures, and neither potential is able to reproduce or explain the size dependence of the melting transition recently observed in experiments.The full paper is available from Physical Review B Online and arXiv.org. |