Molecular simulation of freestanding amorphous Nickel thin films

Abstract : Size effects on glass formation in freestanding Ni thin films have been studied via Molecular Dynamics (MD) simulation with the n-body Gupta interatomic potential. Atomic mechanism of glass formation in the films is determined via analysis of the spatio-temporal arrangements of solidlike atoms occurred upon cooling from the melt. Solidlike atoms are detected via the Lindemann ratio. We find that solidlike atoms initiate/grow mainly in the interior of the film and grow outward. Their number increases with decreasing temperature and at glass transition temperature they dominate in the system to form a relatively rigid glassy state of a thin film shape. We find the existence of a mobile surface layer in both liquid and glassy states which can play an important role in various properties of amorphous Ni thin films. We find that glass formation is size independent for models containing from 4000 to 108000 atoms. Moreover, structure of amorphous Ni thin films has been studied in details via coordination number, Honeycutt-Andersen analysis, and density profile which reveal that amorphous thin films exhibit two different parts: interior and surface layer. The former exhibits almost the same structure like that found for the bulk while the latter behaves a more porous structure containing large amount of undercoordinated sites which are the origin of various surface behaviors of the amorphous Ni or Ni-based thin films found in practice.
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https://hal-upec-upem.archives-ouvertes.fr/hal-00846813
Contributor : Quy Dong To <>
Submitted on : Saturday, July 20, 2013 - 9:26:50 PM
Last modification on : Thursday, July 18, 2019 - 4:36:05 PM

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Quy-Dong To, V. H. Vo, Guy Lauriat. Molecular simulation of freestanding amorphous Nickel thin films. Thin Solid Films, Elsevier, 2013, (), pp. ⟨hal-00846813⟩

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