Density Functional Theory modeling of heterogeneous reactions of hydrocarbon intermediates on silicon carbide: surrogate kinetic model development for Chemical Vapor Infiltration

This study investigates the decomposition mechanism of Methyl trichlorosilane during Silicon Carbide deposition from Chemical Vapor Infiltration to produce SiC-based ceramic matrix composites. High-performance applications require SiC-based materials; however, producing them presents difficulties due to limited deposition rates, high energy consumption, and uneven coatings. To overcome these challenges, the mechanism of SiC formation needed to be understood completely. Modeling surface reactions of decomposition on the substrate using Density Functional Theory is the key point of current research. By focusing on the adsorption, reaction, and desorption mechanisms that control SiC development, our method incorporates quantum mechanical models. Using Transition State Theory, the study examines reaction routes and identifies key intermediates, including methyl and other hydrocarbon species. The findings expand our knowledge of the rate-limiting steps in MTS breakdown and offer guidance for refining CVI/CVD procedures, which could increase material quality and deposition efficiency for cutting-edge engineering applications.

Grantor dc:publisher

University of Tennessee at Chattanooga

Year dc:date.available

2025

Author dc:creator

• Bhowmik, Atal

Contributors dc:contributor

• Barisik, Murat
• Sreenivas, Kidambi; Ranjan, Reetesh
• College of Engineering and Computer Science

• Chemical vapor deposition
• Density functionals
• Silicon carbide--Thermal properties
• Surface chemistry--Mathematical models

Licence

• http://rightsstatements.org/vocab/InC/1.0/

Language dc:language

English, eng

Repository record dc:identifier

https://scholar.utc.edu/theses/1022

OAI identifier oai:identifier

oai:scholar.utc.edu:theses-2206