The initial oxidation of zirconium—oxide‐film microstructure and growth mechanism

Jeurgens, Lars P. H.; Lyapin, A.A.; Mittemeijer, E. J.

doi:10.1002/sia.2218

Cited by 19 publications

(29 citation statements)

References 8 publications

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“…5 b, e) reach a limiting value of ~0.7-0.9 nm. Similar self-limiting thicknesses have been obtained for the natural oxidation of Zr both from MD and experiments [25,27,55]. In addition, Mathieu et al [56] reported natural oxide film thicknesses ranging from 0.…”

Section: Case Study: Oxidation Of Ta (110) Surfacesupporting

confidence: 72%

Evolutionary Optimization of a Charge Transfer Ionic Potential Model for Ta/Ta-Oxide Heterointerfaces

et al. 2017

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Heterostructures of tantalum and its oxide are of tremendous technological interest for a myriad of technological applications, including electronics, thermal management, catalysis and biochemistry. In particular, local oxygen stoichiometry variation in TaO x memristors comprising of thermodynamically stable metallic (Ta) and insulating oxide (Ta 2 O 5 ) have been shown to result in fast switching on the subnanosecond timescale over a billion cycles. This rapid switching opens up the potential for advanced functional platforms such as stateful logic operations and neuromorphic computation. Despite its broad importance, an atomistic scale understanding of oxygen stoichiometry variation across Ta/TaO x heterointerfaces, such as during early stages of oxidation and oxide growth, is not well understood. This is mainly due to the lack of a unified interatomic potential model for tantalum oxides that can accurately describe metallic (Ta), ionic (TaO x ) as well as mixed (Ta/TaO x interfaces) bonding environments simultaneously. To address this challenge, we introduce a Charge Transfer Ionic Potential (CTIP) model for Ta/Ta-oxide system by training against lattice parameters, cohesive energies, equations of state (EOS), elastic properties, and surface energies of the various experimentally observed Ta 2 O 5 polymorphs (hexagonal, orthorhombic and monoclinic) obtained from density functional theory (DFT) calculations.The best CTIP parameters are determined by employing a global optimization scheme driven by genetic algorithms followed by local Simplex optimization. Our newly developed CTIP potential accurately

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Section: Case Study: Oxidation Of Ta (110) Surfacesupporting

confidence: 72%

Evolutionary Optimization of a Charge Transfer Ionic Potential Model for Ta/Ta-Oxide Heterointerfaces

et al. 2017

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“…Another peak for the oxygen atoms below the sample surface lies at 531.4 eV. In previous studies [25], this was attributed to ZrO X . However, the same binding energy is characteristic for Zr(OH) 4 as well and the possibility that this phase is present in the oxide layers cannot be disproven [23].…”

Section: Oxidationmentioning

confidence: 92%

“…They correspond to oxide material having gradients of Zr-enrichment and O-deficiency. This suggests that the defect structure in this part consists of both oxygen vacancies and Zr interstitials [24,25]. The last spectra collected at the deepest point in the sample, corresponds to elemental Zr.…”

Section: Oxidationmentioning

confidence: 98%

Structural stability and oxidation resistance of amorphous Zr–Al alloys

Soroka

Vegelius

Korelis

et al. 2010

Journal of Nuclear Materials

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“…ers for the outward "hopping" of cations into and through interstices of the oxygen ion arrangement of the developing oxide film and is given by E = V k / L, where V k represents the established potential and L represents the thickness of the oxide film. Based on the low-temperature oxidation studies of aluminum by Jeurgens et al, 50,51 it is possible to get an estimate of the established kinetic potential ͑V k ϳ 2 V͒. Additionally, in case of field-assisted oxidation, there is an externally applied electric field of 10 MV/cm.…”

Section: E Calculation Of Activation Energymentioning

confidence: 99%

Compositional tuning of ultrathin surface oxides on metal and alloy substrates using photons: Dynamic simulations and experiments

et al. 2010

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We report on the ability to modify the structure and composition of ultrathin oxides grown on Ni and Ni-Al alloy surfaces at room temperature utilizing photon illumination. We find that the nickel-oxide formation is enhanced in the case of oxidation under photo-excitation. The enhanced oxidation kinetics of nickel in 5% Ni-Al alloy is corroborated by experimental and simulation studies of natural and photon-assisted oxide growth on pure Ni͑100͒ surfaces. In case of pure Ni substrates, combined x-ray photoelectron spectroscopy analysis, and atomic force microscope current mapping support the deterministic role of the structure of nickel passiveoxide films on their nanoscale corrosion resistance. Atomistic simulations involving dynamic charge transfer predict that the applied electric field overcomes the activation-energy barrier for ionic migration, leading to enhanced oxygen incorporation into the oxide, enabling us to tune the mixed-oxide composition at atomic length scales. Atomic scale control of ultrathin oxide structure and morphology in the case of pure substrates as well as compositional tuning of complex oxide in the case of alloys leads to excellent passivity as verified from potentiodynamic polarization experiments.

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The initial oxidation of zirconium—oxide‐film microstructure and growth mechanism

Cited by 19 publications

References 8 publications

Evolutionary Optimization of a Charge Transfer Ionic Potential Model for Ta/Ta-Oxide Heterointerfaces

Evolutionary Optimization of a Charge Transfer Ionic Potential Model for Ta/Ta-Oxide Heterointerfaces

Structural stability and oxidation resistance of amorphous Zr–Al alloys

Compositional tuning of ultrathin surface oxides on metal and alloy substrates using photons: Dynamic simulations and experiments

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