About this Abstract |
| Meeting |
MS&T26: Materials Science & Technology
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| Symposium
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Molecular Approaches to Ceramics; Synthesis, Processing, Modeling, and Derived Ceramics
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| Presentation Title |
A ReaxFF Force Field for Atomistic Simulation of Tantalum Carbide Formation via Reactive Sputtering and Polymer Pyrolysis |
| Author(s) |
Jupjeet Singh Dhingra, Adri van Duin |
| On-Site Speaker (Planned) |
Jupjeet Singh Dhingra |
| Abstract Scope |
ReaxFF is a bond-order dependent molecular dynamics (MD) method with polarizable charge distributions that allows simulation of chemical reactions with applicability across diverse chemical environments. This work utilizes the ReaxFF method and density functional theory (DFT) calculations to create a force field capable of describing crystalline tantalum, tantalum carbide, and tantalum oxide phases as well as small organometallic complexes. The use of ReaxFF allows rapid mechanistic understanding and screening of different polymer functionalities and pyrolysis conditions on the morphology and properties of the final ceramic. Together, this enables atomistic simulation of the formation of tantalum carbides through a wide variety of methods, including reactive sputtering of Ta metals and pyrolysis of Ta-containing pre-ceramic polymers and sol-gels. Such carbides have applications as protective coatings across many industries from aerospace and hypersonic aircraft to high-temperature crystal growth reactors, nuclear generators, and gas turbines.
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