| About this Abstract |
| Meeting |
2020 TMS Annual Meeting & Exhibition
|
| Symposium
|
Advances and Discoveries in Non-equilibrium Driven Nanomaterials and Thin Films
|
| Presentation Title |
Development of Reactive Molecular Dynamics (MD) and Hybrid Reverse Monte Carlo (HRMC) Modeling to Synthesize Amorphous Boron Carbide |
| Author(s) |
Ridwan Sakidja, Rajan Khadka, Nirmal Baishnab, George Opletal |
| On-Site Speaker (Planned) |
Ridwan Sakidja |
| Abstract Scope |
We performed a systematic computational study on the synthesis process and the resultive structures of amorphous boron carbide (a-BxC) using Reactive Molecular Dynamics(MD) and Hybrid Reverse Monte Carlo technique (HRMC). The Reaxtive MD was used as the means to asess the formation process of the radical species resulted from the ionic bombardments of the ortho-carbone organic precursor and the subequent condensation process. We correlated the effect of partial hydrogenation of the precursor toward the density of the aggregates. For the HRMC study, we used the S(Q), RDF and bond lengths of the sample comparable to the experimental and ab initio models. HRMC adopted the experimental as well as energy-based constraints to help reconstruct more realistic and energetically favorable structures of amorphous solids. A reasonably accurate agreement of structural information between HRMC and Reactive MD generated models was found. The support from DMREF (NSF) Grant No. 1729176 is gratefully acknowledged |
| Proceedings Inclusion? |
Planned: Supplemental Proceedings volume |