About this Abstract |
| Meeting |
MS&T26: Materials Science & Technology
|
| Symposium
|
Molecular Approaches to Ceramics; Synthesis, Processing, Modeling, and Derived Ceramics
|
| Presentation Title |
Development of the ReaxFF Reactive Force Field for Zirconium Carbide Ceramic Formation During Sputtering |
| Author(s) |
Seyedmahmoud Mortazavi, Tainara Coutinho de Carvalho, Jon-Paul Maria, Adri C. T. van Duin |
| On-Site Speaker (Planned) |
Seyedmahmoud Mortazavi |
| Abstract Scope |
Ceramics have attracted considerable interest due to their versatile applications as structural materials, protective coatings, high-temperature components, and electronic devices. Understanding ceramic formation at the molecular level enables better control over material properties for targeted applications. In this work, a ReaxFF force field was developed to study zirconium carbide formation during the sputtering process. The ReaxFF force field parameters were trained against quantum mechanical data, including heats of formation, equations of state, surface energies, and vacancy energies of various zirconium carbide phases. ReaxFF molecular dynamics simulations were conducted in which Zr atoms were sputtered into methane and oxygen environments, demonstrating the formation of zirconium carbide. The results show that the amount of sputtered Zr atoms, methane pressure, and oxygen contamination govern the resulting carbide–oxide phase composition. |