Molecular dynamics simulations of the nano-scale room-temperature oxidation of aluminum single crystals

Hasnaoui, A.; Politano, O.; Salazar, Michael R.; Aral, Gurcan; Kalia, Rajiv K.; Nakano, Aiichiro; Vashishta, Priya

doi:10.1016/j.susc.2005.01.043

Cited by 68 publications

(88 citation statements)

References 36 publications

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“…Indeed, these authors mentioned a short "transition" initial stage before the direct logarithmic law [21,22]. Based on the present work,…”

Section: Accepted Manuscriptsupporting

confidence: 58%

“…Oxidation of Al nanoclusters [19,20] or single-crystal surfaces of Al [21,22] for pressure ranging from 10 to 40 times the normal state were studied by variable charge molecular dynamics (VCMD) approaches. Under their oxidation conditions, these works clearly characterized the formation of an amorphous oxide layer.…”

Section: Accepted Manuscriptmentioning

confidence: 99%

“…It was used to study nanocrystalline metal-oxide properties [16][17][18] or processes involved in the oxidation of metallic substrates [12,13,[19][20][21][22].…”

Section: Introductionmentioning

confidence: 99%

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Oxidation of nanocrystalline aluminum by variable charge molecular dynamics

Perron

Garruchet

Politano

et al. 2010

Journal of Physics and Chemistry of Solids

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We investigate the oxidation of nanocrystalline aluminum surfaces using molecular dynamics (MD) simulations with the variable charge model that allows charge dynamically transfer among atoms. The interaction potential between atoms is described by the electrostatic plus (Es+) potential model, which is composed of an embedded atom method potential and an electrostatic term. The simulations were performed from 300 to 750K on polycrystalline samples with a mean grain size of 5 nanometers. We mainly focused on the effect of the temperature parameter on the oxidation kinetic. The results show that, beyond a first linear regime, the kinetics follow a direct logarithmic law (governed by diffusion process) and tend to a limiting value corresponding to a thickness of ~3nm. We also characterized at 600K the effects of an external applied strain on the microstructure and the chemical composition of the oxide films formed at the surface. In particular, we obtained a partially crystalline oxide films for all temperature and we noticed a strong correlation between the degree of crystallinity of the oxide film and the oxidation temperature.

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“…Indeed, these authors mentioned a short "transition" initial stage before the direct logarithmic law [21,22]. Based on the present work,…”

Section: Accepted Manuscriptsupporting

confidence: 58%

Section: Accepted Manuscriptmentioning

confidence: 99%

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Oxidation of nanocrystalline aluminum by variable charge molecular dynamics

Perron

Garruchet

Politano

et al. 2010

Journal of Physics and Chemistry of Solids

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“…[31][32][33] Ogata and Campbell 31 and Campbell et al 32 have done the first variable charge MD simulations of oxidation of Al spherical nanoclusters where the thickness of the amorphous oxide film has been found to saturate at 3 to 4 nm. Gutierrez and Johansson 34 have investigated the structural properties of amorphous alumina ͑Al 2 O 3 ͒ using MD simulations with fixed atomic charges.…”

Section: Introductionmentioning

confidence: 99%

“…They found that the coordination number of the elementary unit of the oxide increases as its density increases. In a previous paper, 33 we have investigated the oxidation of aluminum single crystal slabs using variable charge MD simulations at room temperature under a gas pressure of 9.8ϫ10 +5 Pa. Neither the temperature nor the pressure effects were investigated.…”

Section: Introductionmentioning

confidence: 99%

Nanoscale oxide growth on Al single crystals at low temperatures: Variable charge molecular dynamics simulations

et al. 2006

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We investigate the oxidation of aluminum low-index surfaces ͓͑100͒, ͑110͒, and ͑111͔͒ at low temperatures ͑300-600 K͒ and three different gas pressure values. We use molecular dynamics ͑MD͒ simulations with dynamic charge transfer between atoms where the interaction between atoms is described by the Es+ potential composed of the embedded atom method ͑EAM͒ potential and an electrostatic contribution. In the considered temperature range and under different gas pressure conditions, the growth kinetics follow a direct logarithmic law where the oxide thickness is limited to a value of ϳ3 nm. The fitted curves allow us to determine the temperature and the pressure dependencies of the parameters involved in the growth law. During the adsorption stage, we observe a rotation of the oxygen pair as a precursor process to its dissociation. In most cases, the rotation aligns the molecule vertically to the Al surface. The separation distance after dissociation ranges from 3 to 9 Å. Atomistic observations revealed that the oxide presents a dominant tetrahedral ͑AlO 4 ͒ environment in the inner layer and mixed tetrahedral and octahedral ͑AlO 6 ͒ environments in the outer oxide region when the oxide thickness reaches values beyond ϳ2 nm.

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Synthesis and Preparation of Oxide Ultrathin Films

Valeri¹,

Benedetti²

2011

Oxide Ultrathin Films

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Molecular dynamics simulations of the nano-scale room-temperature oxidation of aluminum single crystals

Cited by 68 publications

References 36 publications

Oxidation of nanocrystalline aluminum by variable charge molecular dynamics

Oxidation of nanocrystalline aluminum by variable charge molecular dynamics

Nanoscale oxide growth on Al single crystals at low temperatures: Variable charge molecular dynamics simulations

Synthesis and Preparation of Oxide Ultrathin Films

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