| About this Abstract |
| Meeting |
MS&T23: Materials Science & Technology
|
| Symposium
|
Ceramics and Glasses Modeling by Simulations and Machine Learning
|
| Presentation Title |
Generation of Spectral Neighbor Analysis Potentials for Alpha Boron and Comparison of the Results with the Angular Dependent Potential |
| Author(s) |
Prakash Khanal, Paul Rulis |
| On-Site Speaker (Planned) |
Prakash Khanal |
| Abstract Scope |
Various hard and super hard boron-based ceramics are intensely studied due to their importance in modern science and technology. Boron exists in a wide variety of complex isomorphic forms with approximately 16 allotropes having been reported so far. Almost all known structures of boron contain icosahedral B12 clusters with metallic-like three-center bonds within the icosahedra and covalent two and three-center bonds between the icosahedra. For the effort to understand complex interatomic potential energy surface for elemental boron, and later used for boron-based solids. In this presentation, I will discuss efforts to generate a machine learning-based spectral neighbor analysis potential (SNAP) and an analytic angular dependent potential (ADP) for alpha boron. I will compare the result of these interatomic potentials against the cohesive energy, lattice constants, and elastic constants calculated with the ab initio method and experimental values reported in the literature. |