Atomistic insights into chemical vapor deposition process of preparing silicon carbide materials using ReaxFF-MD simulation

Yan, Zefan; Tian, Yu; Liu, Rongzheng; Liu, Bing; Shao, Youlin; Liu, Malin

doi:10.1016/j.commatsci.2024.113032

Computational Materials Science

2024

DOI: 10.1016/j.commatsci.2024.113032

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Atomistic insights into chemical vapor deposition process of preparing silicon carbide materials using ReaxFF-MD simulation

Zefan Yan,

Yu Tian,

Rongzheng Liu

et al.

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Cited by 2 publications

References 52 publications

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Multi‐scale study of fluidized bed‐chemical vapour deposition process in nuclear fuel coated particle fabrication for high‐temperature gas‐cooled reactor: A review

Yan,

Jiang,

Tian

et al. 2024

Can J Chem Eng

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Fluidized bed‐chemical vapour deposition (FB‐CVD) is a kind of key technology used widely in many application fields, such as semiconductors, nuclear energy, energy storage, and catalysts. In recent years, it has drawn much attention in the preparation of nuclear fuel coated particles (CP). It also has long played a crucial role in the preparation of high‐temperature gas‐cooled reactor (HTGR) fuel pebbles. The multi‐scale study of FB‐CVD technology has paid attention to the industrial fabrication of nuclear fuel particles at a large scale. In this paper, the recent FB‐CVD studies of different application fields are summarized first. Then, the recent works of our group in the field of FB‐CVD process in nuclear fuel particle fabrication are summarized. The FB‐CVD process in nuclear fuel particle fabrication and the multi‐scale study of the FB‐CVD process are overviewed in detail. Molecular dynamics (MD) simulation is used to study the CVD process of preparing the coating layer at the micro‐scale. Computational fluid dynamics–discrete element model (CFD‐DEM) simulation is used to study the high‐density particle fluidization, mixing particle fluidization, and particle coating process at the particle scale. Process simulation is used to study the entire FB‐CVD production line at the macro scale. Finally, the great application potential of the multi‐scale coupling study of the FB‐CVD process in the industrial fabrication of nuclear fuel particles is revealed. This paper is helpful to develop the academic research field of fluidized beds. It also has inspiration and reference significance for the expansion of other industrial applications of FB‐CVD.

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Multi‐scale study of fluidized bed‐chemical vapour deposition process in nuclear fuel coated particle fabrication for high‐temperature gas‐cooled reactor: A review

Yan,

Jiang,

Tian

et al. 2024

Can J Chem Eng

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Multiscale Models of CVD Process: Review and Prospective

Tian,

Yan,

Jiang

et al. 2024

Materials

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Chemical vapor deposition (CVD) is a crucial technique in the preparation of high-quality thin films and coatings, and is widely used in various industries including semiconductor, optics, and nuclear fuel, due to its operation simplicity and high growth rate. The complexity of the CVD process arises from numerous parameters, such as precursor chemistry, temperature, pressure, gas flow dynamics, and substrate characteristics. These multiscale parameters make the optimization of the CVD process a challenging task. Numerical simulations are widely used to model and analyze the CVD complex systems, and can be divided into nanoscale, mesoscale, and macroscale methods. Numerical simulation is aimed at optimizing the CVD process, but the inter-scale parameters still need to be extracted in modeling processes. However, multiscale coupling modeling becomes a powerful method to solve these challenges by providing a comprehensive framework that integrates phenomena occurring at different scales. This review presents an overview of the CVD process, the common critical parameters, and an in-depth analysis of CVD models in different scales. Then various multiscale models are discussed. This review highlights the models in different scales, integrates these models into multiscale frameworks, discusses typical multiscale coupling CVD models applied in practice, and summarizes the parameters that can transfer information between different scales. Finally, the schemes of multiscale coupling are given as a prospective view. By offering a comprehensive view of the current state of multiscale CVD models, this review aims to bridge the gap between theory and practice, and provide insights that could lead to a more efficient and precise control of the CVD process.

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Atomistic insights into chemical vapor deposition process of preparing silicon carbide materials using ReaxFF-MD simulation

Cited by 2 publications

References 52 publications

Multi‐scale study of fluidized bed‐chemical vapour deposition process in nuclear fuel coated particle fabrication for high‐temperature gas‐cooled reactor: A review

Multi‐scale study of fluidized bed‐chemical vapour deposition process in nuclear fuel coated particle fabrication for high‐temperature gas‐cooled reactor: A review

Multiscale Models of CVD Process: Review and Prospective

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