Oxidation dynamics of nanophase aluminum clusters: A molecular dynamics study

Shuji Ogata, Timothy J. Campbell, Kenji Tsuruta, Aiichiro Nakano, Rajiv K. Kalia, Priya Vashishta, Chun K. Loong

Research output: Contribution to journalConference articlepeer-review


Oxidation of an aluminum nanocluster (252,158 atoms) of radius 100 angstroms 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 O 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 approximately 28 angstroms. Evolutions of local temperature and densities of Al and O 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.

Original languageEnglish
Pages (from-to)625-630
Number of pages6
JournalMaterials Research Society Symposium - Proceedings
Publication statusPublished - Jan 1 1998
Externally publishedYes
EventProceedings of the 1997 MRS Fall Symposium - Boston, MA, USA
Duration: Dec 2 1997Dec 5 1997

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering


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