Size dependent melting mechanisms of iron nanoclusters

• Molecular dynamics simulations were used to study the change in the mechanism of iron cluster melting with increasing cluster size. Melting of smaller clusters (e.g., Fe-55 and Fe-100) occurs over a large temperature interval where the phase of the cluster repeatedly oscillates between liquid and solid. In contrast, larger clusters (e.g., Fe-300) have sharper melting points with surface melting preceding bulk melting. The importance of the simulation time, the force field and the definition of cluster melting is also discussed.

Ämnesord

NATURVETENSKAP  -- Fysik -- Atom- och molekylfysik och optik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences -- Atom and Molecular Physics and Optics (hsv//eng)

NATURVETENSKAP  -- Fysik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences (hsv//eng)

Nyckelord

iron cluster; molecular dynamics; melting mechanism

modelering kolnanorör

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