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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

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

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Controlling Nanoscale Eutectic Microstructures in Directionally Laser Melted Al-Cu Alloyed Thin Films
Development of Reactive Molecular Dynamics (MD) and Hybrid Reverse Monte Carlo (HRMC) Modeling to Synthesize Amorphous Boron Carbide
Discoveries of Q-carbon and Q-BN and Direct Conversion of Carbon into Diamond and h-BN into c-BN
Dynamically Evolving Metastability in an Atomic Hourglass: Temporal Control of the Metal-insulator Transition of VO2 by a Mobile Dopant
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Microstructure Morphology and Concentration Modulation of Bicontinuous Nanocomposite Thin-films during Physical Vapor Deposition
Morphological Evolution of Phase-separated Domains in Vapor-deposited Polycrystalline Alloy Films
N-1: In-situ Analysis of IR Laser Radiation Damage on Nano-structured MoS2
N-2: Scalable Synthesis of Graphene Quantum Dots and Its Application in Bioimaging
N-3: Synthesis of Mesoporous Metal-Silicates via Silicate-Exfoliation on Metal Hydroxides
Quasi-one-dimensional Mo Chains for Efficient Hydrogen Evolution Reaction
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Stabilization of High-temperature Polymorphs of SrSnO3 at Room Temperature via Epitaxy
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