Nickel-aluminum alloy clusters -- structural and dynamical properties

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Structural and dynamical properties of mixed Ni{sub n}Al{sub m} alloy clusters mimicked by a many-body potential are studied computationally for all the possible compositions n and m such that n + m = 13. It is shown that the manifold of the usually very large number of the different possible structural forms can be systematized by introducing classes of structures corresponding to the same concentration of the components, geometry and type of the central atom. General definitions of mixing energy and mixing coefficient are introduced, and it is shown that the energy ordering of the structural forms within each class ... continued below

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21 p.

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Jellinek, J. & Krissinel, E.B. August 1, 1997.

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Description

Structural and dynamical properties of mixed Ni{sub n}Al{sub m} alloy clusters mimicked by a many-body potential are studied computationally for all the possible compositions n and m such that n + m = 13. It is shown that the manifold of the usually very large number of the different possible structural forms can be systematized by introducing classes of structures corresponding to the same concentration of the components, geometry and type of the central atom. General definitions of mixing energy and mixing coefficient are introduced, and it is shown that the energy ordering of the structural forms within each class is governed by the mixing coefficient. The peculiarities of the solid-to-liquid-like transition are described as a function of the concentration of the two types of atoms. These peculiarities are correlated with and explained in terms of the energy spectra of the structural forms. Class-dependent features of the dynamics are described and analyzed.

Physical Description

21 p.

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OSTI as DE97053029

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  • 213. national meeting of the American Chemical Society, San Francisco, CA (United States), 13-17 Apr 1997

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  • Other: DE97053029
  • Report No.: ANL/CHM/CP--93297
  • Report No.: CONF-970443--20
  • Grant Number: W-31109-ENG-38
  • DOI: 10.2172/541878 | External Link
  • Office of Scientific & Technical Information Report Number: 541878
  • Archival Resource Key: ark:/67531/metadc698540

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Office of Scientific & Technical Information Technical Reports

Reports, articles and other documents harvested from the Office of Scientific and Technical Information.

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  • August 1, 1997

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  • Aug. 14, 2015, 8:43 a.m.

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  • Dec. 16, 2015, 12:59 p.m.

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Jellinek, J. & Krissinel, E.B. Nickel-aluminum alloy clusters -- structural and dynamical properties, report, August 1, 1997; Illinois. (digital.library.unt.edu/ark:/67531/metadc698540/: accessed December 15, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.