Modeling the Melting Enthalpy of Nanomaterials

We report a theoretical investigation, free of any adjustable parameters, concerning the size and shape effects on the melting enthalpy, for different shapes of “free-standing” nanostructures. To easily calculate the nanoscale melting enthalpy for a wide range of metals and semiconductors, a conveni...

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Bibliographic Details
Published in:Journal of physical chemistry. C 2009-03, Vol.113 (9), p.3566-3568
Main Authors: Guisbiers, G, Buchaillot, L
Format: Article
Language:English
Subjects:
C: Nanops and Nanostructures
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Summary:We report a theoretical investigation, free of any adjustable parameters, concerning the size and shape effects on the melting enthalpy, for different shapes of “free-standing” nanostructures. To easily calculate the nanoscale melting enthalpy for a wide range of metals and semiconductors, a convenient shape parameter (αshape) is defined. A comparison between the Guisbiers et al., Jiang et al., and Shandiz et al. models with experimental and molecular dynamics results is done. Until D ∼ 10 nm, the size effect on the melting entropy can be neglected.
ISSN:1932-7447
1932-7455
DOI:10.1021/jp809338t