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Heat-Initiated Oxidation of an Aluminum Nanoparticle

Published online by Cambridge University Press:  12 January 2012

Richard Clark ,
Weiqiang Wang ,
Ken-ichi Nomura ,
Rajiv K. Kalia ,
Aiichiro Nakano  and
Priya Vashishta
Richard Clark
Affiliation:
Collaboratory for Advanced Computing and Simulations, Department of Chemical Engineering & Materials Science, Department of Physics & Astronomy, and Department of Computer Science, University of Southern California, Los Angeles, CA 90089, USA
Weiqiang Wang
Affiliation:
Collaboratory for Advanced Computing and Simulations, Department of Chemical Engineering & Materials Science, Department of Physics & Astronomy, and Department of Computer Science, University of Southern California, Los Angeles, CA 90089, USA
Ken-ichi Nomura
Affiliation:
Collaboratory for Advanced Computing and Simulations, Department of Chemical Engineering & Materials Science, Department of Physics & Astronomy, and Department of Computer Science, University of Southern California, Los Angeles, CA 90089, USA
Rajiv K. Kalia
Affiliation:
Collaboratory for Advanced Computing and Simulations, Department of Chemical Engineering & Materials Science, Department of Physics & Astronomy, and Department of Computer Science, University of Southern California, Los Angeles, CA 90089, USA
Aiichiro Nakano
Affiliation:
Collaboratory for Advanced Computing and Simulations, Department of Chemical Engineering & Materials Science, Department of Physics & Astronomy, and Department of Computer Science, University of Southern California, Los Angeles, CA 90089, USA
Priya Vashishta
Affiliation:
Collaboratory for Advanced Computing and Simulations, Department of Chemical Engineering & Materials Science, Department of Physics & Astronomy, and Department of Computer Science, University of Southern California, Los Angeles, CA 90089, USA
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Abstract

Multimillion-atom reactive molecular dynamics simulations were used to investigate the mechanisms which control heat-initiated oxidation in aluminum nanoparticles. The simulation results reveal three stages: (1) confined burning, (2) onset of deformation, and (3) onset of small cluster ejections. The first stage of the reaction is localized primarily at the core-shell boundary, where oxidation reactions result in strong local heating and the increased migration of oxygen from the shell into the core. When the local temperature rises above the melting point of alumina (T=2330K), the melting of the shell allows deformation of the overall particle and an increase in heat production. Finally, once the particle temperature exceeds 2800-3000 K, small aluminum-rich clusters are ejected from the outside of the shell. The underlying mechanisms were explored using global and radial statistical analysis, as well as developed visualization techniques and localized fragment analysis.

The three-stage reaction mechanism found here provides insight into the controlling factors of aluminum nanoparticle oxidation, a topic of considerable importance in the energetic materials community.

Keywords

simulationenergetic materialcore/shell
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1405: Symposium Y – Advances in Energetic Materials Research , 2012 , mrsf11-1405-y08-07
Copyright
Copyright © Materials Research Society 2012

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