1998年
Oxidation dynamics of nanophase aluminum clusters: A molecular dynamics study
PHASE TRANSFORMATIONS AND SYSTEMS DRIVEN FAR FROM EQUILIBRIUM
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- 巻
- 481
- 号
- 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
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- 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
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- ISSN : 0272-9172
- ORCIDのPut Code : 24042204
- SCOPUS ID : 0031640594
- Web of Science ID : WOS:000075555800098