Atomic-scale understanding of oxidation mechanisms of materials by computational approaches: A review

Zhang, Xingfan; Zheng, Peiru; Ma, Yingjie; Jiang, Yanyan; Li, Hui

doi:10.1016/j.matdes.2022.110605

Cited by 20 publications

(17 citation statements)

References 236 publications

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“…Our calculations show that, with the increase in temperature or decrease in oxygen partial pressure, the Fermi level rises in bulk CeO 2 , and singly ionized V O • and charge-neutral V O × become dominant before the formation of ordered reduced phases. A complete understanding of the partial reduction behavior of ceria requires further investigation using, e.g., free energy calculations, Monte Carlo, or molecular dynamics techniques − to consider explicitly entropic effects of defect formation and defect–defect interactions, which will be investigated in future research based on our new potential.…”

Section: Resultsmentioning

confidence: 99%

Toward a Consistent Prediction of Defect Chemistry in CeO₂

et al. 2022

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Polarizable shell-model potentials are widely used for atomic-scale modeling of charged defects in solids using the Mott–Littleton approach and hybrid Quantum Mechanical/Molecular Mechanical (QM/MM) embedded-cluster techniques. However, at the pure MM level of theory, the calculated defect energetics may not satisfy the requirement of quantitative predictions and are limited to only certain charged states. Here, we proposed a novel interatomic potential development scheme that unifies the predictions of all relevant charged defects in CeO2 based on the Mott–Littleton approach and QM/MM electronic-structure calculations. The predicted formation energies of oxygen vacancies accompanied by different excess electron localization patterns at the MM level of theory reach the accuracy of density functional theory (DFT) calculations using hybrid functionals. The new potential also accurately reproduces a wide range of physical properties of CeO2, showing excellent agreement with experimental and other computational studies. These findings provide opportunities for accurate large-scale modeling of the partial reduction and nonstoichiometry in CeO2, as well as a prototype for developing robust interatomic potentials for other defective crystals.

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Section: Resultsmentioning

confidence: 99%

Toward a Consistent Prediction of Defect Chemistry in CeO₂

et al. 2022

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“…1. (a) Oxide growth on aluminum according to the Cabrera-Mott mechanism [12,13]. The primary assumption is that electrons freely ionize adsorbed oxygen.…”

Section: Introductionmentioning

confidence: 99%

“…The default method of making junctions, also used in this work, employs thermal oxidation of an aluminum surface described by the Cabrera-Mott model which shows the initial oxidation is driven by an intrinsic electric field [12,13]. This process is convenient and powerful because it is conformal and self-limiting in thickness.…”

Section: Introductionmentioning

confidence: 99%

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Alternating Bias Assisted Annealing of Amorphous Oxide Tunnel Junctions

Pappas,

Field,

Kopas

et al. 2024

Preprint

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We demonstrate a transformational technique for controllably tuning the electrical properties of individual aluminum-oxide tunnel junctions. Using conventional test equipment to apply an alternating bias to a heated tunnel barrier, giant increases in the room temperature resistance, greater than 70%, can be achieved. The rate of resistance change is shown to be strongly temperature- dependent, and is weakly dependent on junction size in the sub-micron regime. In order to measure their tunneling properties at mK temperatures, we characterized transmon qubit junctions treated with this alternating-bias assisted annealing (ABAA) technique. The measured frequencies follow the Ambegaokar-Baratoff relation between the shifted resistance and critical current. Further, these studies show a reduction of junction-contributed loss on the order of ≈ 0.3 × 10−6, and indicate that there is a reduction in resonant-and off-resonant-two level system defects when compared to untreated samples. Imaging with high-resolution TEM shows that the barrier is still predominantly amorphous with a more uniform distribution of aluminum coordination across the barrier relative to untreated junctions. This new approach is expected to be widely applicable to a broad range of devices that rely on amorphous aluminum oxide, and is likely applicable to many other metal- insulator-metal devices.

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“…[1][2][3][4][5][6] The use of Cu as a nanowire (NW) has potential applications in the field of transparent conducting electrodes, optical sensors, and nanoelectronic devices due to superior physical and mechanical properties stemming from a high surface-volume ratio compared to their bulk counterparts. [1][2][3][4][6][7][8][9][10][11][12][13][14][15][16] However, the widespread applications of metallic Cu are limited due to the high chemical reactivity at ambient conditions (e.g., its poor oxidation resistance). The Cu NWs are often exposed to various reactive oxidizing environments, such as gaseous O 2 and/or water-containing medium.…”

Section: Introductionmentioning

confidence: 99%

Effect of oxidation on mechanical properties of copper nanowire: A ReaxFF (reactive force field) molecular dynamics study

Aral

Islam

2023

Journal of Applied Physics

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Nanostructures with high surface area to volume ratio, such as oxidized and coated Cu nanowires (NWs), exhibit unique mechanical properties due to their size and surface effects. Understanding the complex oxidation process of Cu NWs at nanoscale and quantifying its resulting effects on mechanical behavior and properties are significantly essential for effective usage of Cu NW devices in a wide range of applications in nanoelectronics. Here, we perform molecular dynamics simulations using ReaxFF (reactive force field) to investigate the oxidation process and mechanisms of [001]-oriented cylindrical Cu NWs and its contribution on the mechanical deformation behavior and material properties as a function of NW sizes. The relatively thin oxide CuxOy layer is formed on the surface of Cu NWs in an O2 environment, creating a core/shell (Cu/CuxOy) NW structure that played a key role in governing the overall tensile mechanical deformation behavior and properties of Cu NW. The formation of oxide layer effects, including the resulting interface and defects, leads to a reduction in the initial dislocation nucleation barrier, which facilitates the onset of plasticity and stress relaxation, ultimately resulting in a negative impact on the tensile strength, Young's modulus, yield stress and strain, and flow stress when compared to pristine counterparts. It is worth noting that the tensile mechanical response and properties of the Cu NWs are highly dependent on the pre-existing oxide shell layer associated with the size of NW, determining the overall mechanical performance and properties of Cu NWs.

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Atomic-scale understanding of oxidation mechanisms of materials by computational approaches: A review

Cited by 20 publications

References 236 publications

Toward a Consistent Prediction of Defect Chemistry in CeO₂

Toward a Consistent Prediction of Defect Chemistry in CeO₂

Alternating Bias Assisted Annealing of Amorphous Oxide Tunnel Junctions

Effect of oxidation on mechanical properties of copper nanowire: A ReaxFF (reactive force field) molecular dynamics study

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Atomic-scale understanding of oxidation mechanisms of materials by computational approaches: A review

Cited by 20 publications

References 236 publications

Toward a Consistent Prediction of Defect Chemistry in CeO2

Toward a Consistent Prediction of Defect Chemistry in CeO2

Alternating Bias Assisted Annealing of Amorphous Oxide Tunnel Junctions

Effect of oxidation on mechanical properties of copper nanowire: A ReaxFF (reactive force field) molecular dynamics study

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Toward a Consistent Prediction of Defect Chemistry in CeO₂

Toward a Consistent Prediction of Defect Chemistry in CeO₂