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Meeting Materials Science & Technology 2019
Symposium Ceramics and Glasses Simulations and Machine Learning
Presentation Title Genesis of “Free” Carbon in Silicon Oxycarbide Ceramics
Author(s) Peter Kroll
On-Site Speaker (Planned) Peter Kroll
Abstract Scope Through structure simulations ranging from ab-initio molecular dynamic simulations to million-atom-simulations we explore the structure of SiCO ceramics with a focus on its “free” carbon phase. "Free" carbon is embedded in and surrounded by the glass network and develops through distinct stages. Initially, carbon appears in isolated units and well dispersed throughout the material – reminiscent of the polymer precursor used in synthesis. During pyrolysis, carbon fragments combine to larger finite segregations of single-layered carbon sheets. Depending on the relative amount of "free" carbon, the segregations encase the surrounding SiCO glass matrix into small domains. Further annealing creates tubular carbon structures, which, ultimately, convert into large graphitic segregations.


Atomistic Modeling of Fundamental Deformation Mechanisms in MAX Phases
Development of Boron Oxide Potentials for Computer Simulations of Multi-component Oxide Glasses
Embedding Machine Learning in the Physics of Disordered Solids
Exploring Molecular Dynamics Descriptors to Improve Machine Learning Predictions of Glass Forming Ability
Force-Enhanced Refinement of the Atomic Structure of Silicate Glasses
Genesis of “Free” Carbon in Silicon Oxycarbide Ceramics
Impact of Carbon Morphology on Mechanical Properties of SiCO Ceramics
Machine Learning-aided Development of Empirical Force-fields for Glassy Materials
Machine Learning and Energy Minimization Approaches for Crystal Structure Predictions: A Review and New Horizons
Machine Learning Applied to Zeolite Synthesis Enabled by Automatic Literature Data Extraction
Machine Learning to Predict the Elastic Properties of Glasses
Peridynamics Modeling of Impact-induced Crack Patterns in Glass
Physics-Based Machine Learning Models for High Throughput Screening of Novel Scintillator Chemistries
Predicting Nuclear Magnetic Resonance Parameters in Ceramics Using Density Functional Theory
Prediction of Compressive Strength and Modulus of Elasticity of Concrete Using Machine Learning Models
Reactive MD Simulations of Polysiloxanes: Modeling the Polymer-to-Ceramic Route towards Silicon Oxycarbide Ceramics
Role of Multi-state Hydrogen during Mayenite Electride Formation by First-principles Calculation
The Stability, Structure and Properties of the Zeta Phase in the Transition Metal Carbides
The Thermophysical Properties of TcO2
Thermal Conductivity of a Glass Material by First-principles Molecular Dynamics: The Case of GeTe4
Tuning Electronic Properties in II-IV-V2 Semiconductors via Sub-lattice Configurational Disorder

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