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

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 journal › Conference article › peer-review

Abstract

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 language	English
Pages (from-to)	625-630
Number of pages	6
Journal	Materials Research Society Symposium - Proceedings
Volume	481
Publication status	Published - Jan 1 1998
Externally published	Yes
Event	Proceedings of the 1997 MRS Fall Symposium - Boston, MA, USA Duration: Dec 2 1997 → Dec 5 1997

ASJC Scopus subject areas

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

Cite this

@article{374dd854031f4e05b4f867b46cb8e5d7,

title = "Oxidation dynamics of nanophase aluminum clusters: A molecular dynamics study",

abstract = "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.",

author = "Shuji Ogata and Campbell, {Timothy J.} and Kenji Tsuruta and Aiichiro Nakano and Kalia, {Rajiv K.} and Priya Vashishta and Loong, {Chun K.}",

year = "1998",

month = jan,

day = "1",

language = "English",

volume = "481",

pages = "625--630",

journal = "Materials Research Society Symposium - Proceedings",

issn = "0272-9172",

publisher = "Materials Research Society",

note = "Proceedings of the 1997 MRS Fall Symposium ; Conference date: 02-12-1997 Through 05-12-1997",

}

TY - JOUR

T1 - Oxidation dynamics of nanophase aluminum clusters

T2 - Proceedings of the 1997 MRS Fall Symposium

AU - Ogata, Shuji

AU - Campbell, Timothy J.

AU - Tsuruta, Kenji

AU - Nakano, Aiichiro

AU - Kalia, Rajiv K.

AU - Vashishta, Priya

AU - Loong, Chun K.

PY - 1998/1/1

Y1 - 1998/1/1

N2 - 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.

AB - 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.

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M3 - Conference article

AN - SCOPUS:0031640594

SN - 0272-9172

VL - 481

SP - 625

EP - 630

JO - Materials Research Society Symposium - Proceedings

JF - Materials Research Society Symposium - Proceedings

Y2 - 2 December 1997 through 5 December 1997

ER -

Oxidation dynamics of nanophase aluminum clusters: A molecular dynamics study

Abstract

ASJC Scopus subject areas

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