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Related Experiment Videos

Transition from icosahedral to decahedral structure in a coexisting solid-liquid nickel cluster.

D Schebarchov1, S C Hendy

  • 1MacDiarmid Institute for Advanced Materials and Nanotechnology, School of Chemical and Physical Sciences, Victoria University of Wellington, Wellington, New Zealand.

Physical Review Letters
|October 4, 2005
PubMed
Summary

Molecular dynamics simulations reveal nickel clusters exhibit solid-liquid coexistence before melting. A structural transition from icosahedral to decahedral occurs, driven by melt wetting preferences near the melting point.

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Condensed Matter Physics

Background:

  • Understanding nanoparticle behavior is crucial for materials science.
  • Phase transitions in small clusters differ significantly from bulk materials.
  • The role of surface structure in melting is not fully understood.

Purpose of the Study:

  • To investigate the melting behavior of a nickel (Ni) cluster using molecular dynamics.
  • To construct a microcanonical caloric curve for the Ni cluster.
  • To identify structural changes and phase coexistence during the melting process.

Main Methods:

  • Molecular dynamics (MD) simulations were employed.
  • A microcanonical ensemble was used to model the system.

Related Experiment Videos

  • A 1415-atom nickel icosahedral cluster was simulated.

    • Main Results:

    • The nickel cluster displayed static solid-liquid phase coexistence prior to melting.
    • An icosahedral structure initially coexisted with a partially wetting melt.
    • Near the melting point, the structure transitioned to a truncated decahedron, almost fully wetted by the melt.

    Conclusions:

    • The transition to a decahedral structure is driven by the melt's preference for wetting this geometry.
    • This structural rearrangement plays a key role in the melting dynamics of small nickel clusters.
    • The findings provide insights into nanoscale phase transitions and surface phenomena.