Molecular dynamics study of interfacial load transfer capability in amorphous SiOx films deposited on alumina surfaces

Kim, Young-Oh; Choi, Joonmyung

doi:10.1016/j.ceramint.2022.02.210

Cited by 6 publications

(2 citation statements)

References 37 publications

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“…This agrees with the phenomenon of metallic bond break in the Cu/amorphous-SiO 2 interface 50 and other metal/ oxide interfaces under tensile loading. 64,65 The interface interacting with O 2 makes the interfacial structure disordered (Figure 2) and breaks the Cu−O−Si bonding (Figure 3a), which is different from the observations in the Cu/amorphous-SiO 2 interface. 50 Such reduction reduces the interfacial strength, but the formation of a denser oxide layer at the interface with increasing ρ Od 2 can lift the interfacial strength again (Figure 4a).…”

Section: Interface Modification Strategymentioning

confidence: 76%

Oxygen Impurity-Tuned Structure and Adhesion Properties of the Cu/SiO₂ Interface

Lan,

Yan,

et al. 2024

ACS Appl. Mater. Interfaces

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The properties of the Cu/SiO 2 interface usually deteriorate in the complex atmospheric environment, which may limit its performance and application in the engineering. Using the reactive molecular dynamics method, we investigate how the mechanical behaviors of the Cu/SiO 2 interface change as it interacts with oxygen impurities. The interfacial oxidation degree could be enhanced as O 2 penetrates into the interface area. This makes the interfacial structure disordered and is not conducive to the survival of Cu−O−Si bondings, which reduces the tensile and shear strengths of the interface. To improve the abrupt bonding property change at the interface and modify the interfacial adhesion properties, O impurities are introduced at the Cu interstitial sites near the interface. By doing so, the interface strength can be significantly enhanced due to the production of typical O−Cu−O bondings while the regular interfacial structure is retained. Meanwhile, the interfacial oxidation also changes the tensile failure site and shearing sliding mode of the interface, i.e., from inside the oxide to between oxide and Cu. The findings of this work may not only advance the understanding of interaction mechanism between oxygen impurities and the Cu/SiO 2 interface but also provide new insights into optimizing the bonding properties of the metal/oxide interface.

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Section: Interface Modification Strategymentioning

confidence: 76%

Oxygen Impurity-Tuned Structure and Adhesion Properties of the Cu/SiO₂ Interface

Lan,

Yan,

et al. 2024

ACS Appl. Mater. Interfaces

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“…In this study, MD simulations were employed to examine the ion-surface interaction characteristics in detail. In previous studies, reactive MD simulations with various reactive force fields have been used to describe the interactions of plasma species with a target surface under processing conditions [28][29][30][31]. ReaxFF, which was developed by van Duin et al [32,33], is a typical example of a reactive force field that was successfully implemented to understand plasma-material interactions.…”

Section: Data Preparation With MD Simulationsmentioning

confidence: 99%

Deep neural network-based reduced-order modeling of ion–surface interactions combined with molecular dynamics simulation

Kim¹,

Bae²,

Jeong³

et al. 2023

J. Phys. D: Appl. Phys.

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With the advent of complex and sophisticated architectures in semiconductor device manufacturing, atomic-resolution accuracy and precision are commonly required for industrial plasma processing. This demands a comprehensive understanding of the plasma–material interactions—particularly for forming fine high-aspect ratio (HAR) feature patterns with sufficiently high yield in wafer-level processes. In particular, because the shape distortion in HAR pattern etching is attributed to the deviation of the energetic ion trajectory, the detailed ion–surface interactions need to be thoroughly investigated. In this study, molecular dynamics (MD) simulations were utilized to obtain a fundamental understanding of the collisional nature of accelerated Ar ions on the fluorinated Si surface that may appear on the sidewall of the HAR etched hole. High-fidelity data for ion–surface interaction features representing the energy and angle distributions (EADs) of sputtered atoms for varying degrees of surface F coverage and ion incident angles were obtained via extensive MD simulations. A deep learning-based reduced-order modeling (DL-ROM) framework was developed for efficiently predicting the characteristics of the ion–surface interactions. In the ROM framework, a conditional variational autoencoder (CVAE) was implemented to obtain regularized latent representations of the distributional data with the condition of the governing factors of the physical system. The proposed ROM framework accurately reproduced the MD simulation results and significantly outperformed various DL-ROMs, such as autoencoder (AE), sparse AE (SAE), contractive AE (CAE), denoising AE (DAE), and variational AE (VAE). From the inferred features of the sputtering yield and EADs of sputtered/scattered species, significant insights can be obtained regarding the ion interactions with the fluorinated surface. As the ion incident angle deviated from the glancing-angle range (incident angle > 80°), diffuse reflection behavior was observed, which can substantially affect the ion transport in the HAR patterns. Moreover, it was hypothesized that a shift in sputtering characteristics occurs as the surface F coverage varies, based on the inferred EADs. This conjecture was confirmed through detailed MD simulations that demonstrated the fundamental relationship between surface atomic conformations and their sputtering behavior. Combined with additional atomistic-scale investigations, this framework can provide an efficient way to reveal various fundamental plasma–material interactions which are highly demanded for the future development of semiconductor device manufacturing.

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A Review of the Mechanical Design of Materials Based on Molecular Dynamics Simulations

Choi

2023

Multiscale Sci. Eng.

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Molecular dynamics study of interfacial load transfer capability in amorphous SiOx films deposited on alumina surfaces

Cited by 6 publications

References 37 publications

Oxygen Impurity-Tuned Structure and Adhesion Properties of the Cu/SiO₂ Interface

Oxygen Impurity-Tuned Structure and Adhesion Properties of the Cu/SiO₂ Interface

Deep neural network-based reduced-order modeling of ion–surface interactions combined with molecular dynamics simulation

A Review of the Mechanical Design of Materials Based on Molecular Dynamics Simulations

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Molecular dynamics study of interfacial load transfer capability in amorphous SiOx films deposited on alumina surfaces

Cited by 6 publications

References 37 publications

Oxygen Impurity-Tuned Structure and Adhesion Properties of the Cu/SiO2 Interface

Oxygen Impurity-Tuned Structure and Adhesion Properties of the Cu/SiO2 Interface

Deep neural network-based reduced-order modeling of ion–surface interactions combined with molecular dynamics simulation

A Review of the Mechanical Design of Materials Based on Molecular Dynamics Simulations

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Product

Resources

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Oxygen Impurity-Tuned Structure and Adhesion Properties of the Cu/SiO₂ Interface

Oxygen Impurity-Tuned Structure and Adhesion Properties of the Cu/SiO₂ Interface