論文

査読有り
1998年

Oxidation dynamics of nanophase aluminum clusters: A molecular dynamics study

PHASE TRANSFORMATIONS AND SYSTEMS DRIVEN FAR FROM EQUILIBRIUM
  • S Ogata
  • ,
  • TJ Campbell
  • ,
  • K Tsuruta
  • ,
  • A Nakano
  • ,
  • RK Kalia
  • ,
  • P Vashishta
  • ,
  • CK Loong

481
開始ページ
625
終了ページ
630
記述言語
英語
掲載種別
研究論文(国際会議プロシーディングス)
出版者・発行元
MATERIALS RESEARCH SOCIETY

Oxidation of an aluminum nanocluster (252,158 atoms) of radius 100 Angstrom 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 similar to 28 Angstrom. 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 alpha-Al2O3.

リンク情報
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000075555800098&DestApp=WOS_CPL
URL
http://www.scopus.com/inward/record.url?eid=2-s2.0-0031640594&partnerID=MN8TOARS
URL
http://orcid.org/0000-0002-1447-2530
ID情報
  • ISSN : 0272-9172
  • ORCIDのPut Code : 24042204
  • SCOPUS ID : 0031640594
  • Web of Science ID : WOS:000075555800098

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