About this Abstract |
| Meeting |
MS&T26: Materials Science & Technology
|
| Symposium
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Molecular Approaches to Ceramics; Synthesis, Processing, Modeling, and Derived Ceramics
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| Presentation Title |
Development and Application of ReaxFF Reactive Force Fields to Ceramics Synthesis and High-Temperature Ceramics Response |
| Author(s) |
Adrianus C. Van Duin, Asma Ul Hosna, Mozhdeh Mirakhory, Zihan Wang, Wei Chen |
| On-Site Speaker (Planned) |
Adrianus C. Van Duin |
| Abstract Scope |
The ReaxFF method[1] provides highly transferable simulation methods for atomistic scale simulations on chemical reactions. This method combines concepts of bond-order based potentials with a polarizable charge distribution. At this moment, over 1000 ReaxFF publications have appeared in literature.
Here we describe development and applications of the ReaxFF methods to complex, multi-element metal boride/carbide/nitride/oxide materials, with applications to hypersonic environments. For this, we utilize Machine Learning (ML) methods to compare configurations encountered during high-temperature ReaxFF molecular dynamics simulations with the data from the ReaxFF training set, enabling us to identify the ReaxFF accuracy and allowing us to design an automatic framework for the design of reactive force fields for complex materials. Using these ReaxFF parameters, we can study the curing, pyrolysis and carbonization of polymer precursors and the hypersonic response of the resulting ceramics.
[1] van Duin et al. (2001) Journal of Physical Chemistry A 105, 9396-9409. |