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Transition from Icosahedral to Decahedral Structure in a Coexisting Solid-Liquid Nickel Cluster

D. Schebarchov·S. C. Hendy
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Abstract

We have used molecular dynamics simulations to construct a microcanonical caloric curve for a 1415-atom Ni icosahedron. Prior to melting the Ni cluster exhibits static solid-liquid phase coexistence. Initially a partial icosahedral structure coexists with a non-wetting melt. However at energies very close to the melting point the icosahedral structure is replaced by a truncated decahedral structure which is almost fully wet by the melt. This structure remains until the cluster fully melts. The transition appears to be driven by a preference for the melt to wet the decahedral structure.

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D. Schebarchov, S. C. Hendy. 2005-09-07. Transition from Icosahedral to Decahedral Structure in a Coexisting Solid-Liquid Nickel Cluster. https://doi.org/10.1103/physrevlett.95.116101

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