Transition from icosahedral to decahedral structure in a coexisting solid-liquid nickel cluster.
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 partially wetting melt. However, at energies very close to the melting point the icosahedral structure is replaced by a truncated decahedral structure that 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.
Schebarchov
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MacDiarmid Institute for Advanced Materials and Nanotechnology, School of Chemical and Physical Sciences, Victoria University of Wellington, Wellington, New Zealand.
Hendy
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SC