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Oxidation Dynamics of Nanophase Aluminum Clusters: A Molecular Dynamics Study

Published online by Cambridge University Press:  10 February 2011

Shuji Ogata ,
Timothy J. Campbell ,
Kenji Tsuruta ,
Aiichiro Nakano ,
Rajiv K. Kalia ,
Priya Vashishta  and
Chun-K. Loong
Shuji Ogata
Affiliation:
Department of Applied Sciences, Yamaguchi University, 2557 Tokiwadai, Ube 755, JAPANogata@po.cc.yamaguchi-u.ac.jp
Timothy J. Campbell
Affiliation:
Concurrent Computing Laboratory for Materials Simulations Department of Physics and Astronomy, Department of Computer Science Louisiana State University, Baton Rouge, LA 70803http://www.cclms.lsu.edu
Kenji Tsuruta
Affiliation:
Concurrent Computing Laboratory for Materials Simulations Department of Physics and Astronomy, Department of Computer Science Louisiana State University, Baton Rouge, LA 70803http://www.cclms.lsu.edu
Aiichiro Nakano
Affiliation:
Concurrent Computing Laboratory for Materials Simulations Department of Physics and Astronomy, Department of Computer Science Louisiana State University, Baton Rouge, LA 70803http://www.cclms.lsu.edu
Rajiv K. Kalia
Affiliation:
Concurrent Computing Laboratory for Materials Simulations Department of Physics and Astronomy, Department of Computer Science Louisiana State University, Baton Rouge, LA 70803http://www.cclms.lsu.edu
Priya Vashishta
Affiliation:
Concurrent Computing Laboratory for Materials Simulations Department of Physics and Astronomy, Department of Computer Science Louisiana State University, Baton Rouge, LA 70803http://www.cclms.lsu.edu
Chun-K. Loong
Affiliation:
Argonne National Laboratory, Argonne, IL 60439
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Abstract

Oxidation of an aluminum nanocluster (252,158 atoms) of radius 100Å placed in gaseous oxygen (530,727 atoms) is investigated by performing molecular-dynamics simulations on parallel computers. The simulation takes into account the effect of charge transfer between Al and 0 based on the electronegativity equalization principles. We find that the oxidation starts at the surface of the cluster and the oxide layer grows to a thickness of ∼28Å. Evolutions of local temperature and densities of Al and 0 are investigated. The surface oxide melts because of the high temperature resulting from the release of energy associated with Al-O bondings. Amorphous surface-oxides are obtained by quenching the cluster. Vibrational density-of-states for the surface oxide is analyzed through comparisons with those for crystalline Al, Al nanocluster, and α-Al2O3

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 481: Symposium P – Science and Technology of Semiconductor Surface Preparation , 1997 , 625
Copyright
Copyright © Materials Research Society 1998

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References

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