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Applied Physics Letters / Volume 96 / Issue 18 / STRUCTURAL, MECHANICAL, THERMODYNAMIC, AND OPTICAL PROPERTIES OF CONDENSED MATTER

Appl. Phys. Lett. 96, 181906 (2010); http://dx.doi.org/10.1063/1.3425888 (3 pages)

Effects of oxide-shell structures on the dynamics of oxidation of Al nanoparticles

Weiqiang Wang, Richard Clark, Aiichiro Nakano, Rajiv K. Kalia, and Priya Vashishta

Department of Chemical Engineering and Materials Science, Department of Physics and Astronomy, and Department of Computer Science, Collaboratory for Advanced Computing and Simulations, University of Southern California, Los Angeles, California 90089-0242, USA

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(Received 18 January 2010; accepted 15 April 2010; published online 6 May 2010)

Effects of the crystalline and amorphous structure of alumina shells on the dynamics of oxidation of an aluminum nanoparticle (ANP) are studied using multimillion-atom molecular dynamics simulations. With an amorphous shell, formation of oxidized nanocluster fragments produced by the shattering of the shell, combined with the fragmentation and dispersion of the nanoparticle, catalyzes faster oxidation reactions. Consequently, the energy release rate of an ANP with an amorphous shell is much higher than that with a crystalline shell. Analysis on the formation of oxygen-rich fragments further confirms an enhanced reaction rate with an amorphous shell.

© 2010 American Institute of Physics

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KEYWORDS and PACS

Keywords

aluminium, catalysis, molecular dynamics method, nanoparticles, oxidation

PACS

  • 81.65.Mq

    Oxidation

  • 82.65.+r

    Surface and interface chemistry; heterogeneous catalysis at surfaces

ARTICLE DATA

Digital Object Identifier
http://dx.doi.org/10.1063/1.3425888

PUBLICATION DATA

ISSN

0003-6951 (print)  
1077-3118 (online)

Publisher

$abstract.society.value is a Member of CrossRef American Institute of Physics

For access to fully linked references, you need to log in.
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    W. Wang, R. Clark, A. Nakano, R. K. Kalia, and P. Vashishta, Appl. Phys. Lett. 95, 261901 (2009)APPLAB000095000026261901000001.

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