About this Abstract |
| Meeting |
MS&T26: Materials Science & Technology
|
| Symposium
|
Molecular Approaches to Ceramics; Synthesis, Processing, Modeling, and Derived Ceramics
|
| Presentation Title |
Development of a ReaxFF Reactive Force Field for the Investigation of Thermochemical, Thermophysical and Oxidation Behavior of Titanium Diboride |
| Author(s) |
Mozhdeh Mirakhory, Stuart Ness, Scott James McCormack, Adri van Duin |
| On-Site Speaker (Planned) |
Mozhdeh Mirakhory |
| Abstract Scope |
A ReaxFF reactive force field was developed to investigate the thermochemical, thermophysical, and oxidation behavior of titanium diboride (TiB<sub>2</sub>). The force field parameters were trained against quantum mechanical data, including heats of formation and elastic properties of various titanium boride phases. Molecular dynamics (MD) simulations were performed to study thermal expansion and melting behavior, successfully capturing the experimentally observed anisotropic thermal expansion and showing good agreement with volumetric expansion data. The predicted melting point (3120.87 K) falls within the reported experimental range. Oxidation of the TiB<sub>2</sub> surface was also studied using Replica Exchange MD to accelerate surface reactions within accessible simulation timescales. The resulting oxide structure closely resembles crystalline TiO<sub>2</sub>. Overall, the developed ReaxFF force field reliably describes key material properties and oxidation mechanisms, providing an accurate and computationally inexpensive tool for simulating advanced ceramic materials. |