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Meeting 2018 TMS Annual Meeting & Exhibition
Symposium Electrode Technology Symposium for Aluminum Production
Presentation Title Simulation on the Initial Stage of Sodium-Graphite Intercalation Using First Principle Calculation
Author(s) Jing Sun, Jilai Xue, Liu Xuan, Zengjie Wang, Li Lu
On-Site Speaker (Planned) Jing Sun
Abstract Scope Na-C intercalation is one of the major causes for cathode deterioration in reduction cells, in which the initial stage is important for understanding the microstructure evolution and developing strategy for cathode improvement. In this paper, a single sodium atom adsorbed on a single carbon layer for assembling one of multiple layers of graphite, has been investigated using first principles density functional theory (DFT). Results show that the center of a carbon ring is the preferred site for sodium adsorption at the initial stage of Na-C contact. When the single layer structure vary from ( × )to (5×5) in pattern, adsorption energy of sodium-carbon system has a parabolic trend and the supercell of Na/C = 1/14 has the lowest absolute value of adsorption energy in this paper due to the influences of both charge transfer and Coulomb interaction, while other geometry properties change monotonically as sodium coverage increasing. Carbon p and sodium s and p states can all contribute to the density of states at Fermi level. The Fermi energy of graphene increases due to charge transfer form sodium to graphene.
Proceedings Inclusion? Planned: Light Metals


3D Transient Modelling of a Complete Fire Line for Anode Baking Furnace Design and Optimization
A Study of Anode Baking Gas Composition
An XANES Study of Sulfur Speciation and Reactivity of Cokes Used for Aluminium Production
Analysis on the Material Balance Based on the Calcination Characteristics of a Chamber Calciner
Cathode Structure Optimization Research for Aluminum Reduction Cell
Challenges and Successes of Conducting Trials for Anode Design Modification
Development and Application of Electrocalciners with Increased Calcination Temperature
Development and Application of Large-scale Shaft Kilns
Effect of Cover Material on the Oxidation Speed of Prebaked Anodes
Effects of High-Sulfur Cokes on Physicochemical Properties of Prebaked Anodes in Aluminium Electrolysis
Formation of Aluminium Carbide in Hall-Héroult Electrolysis Cell Environments
Improved Compaction Method for the Production of Large Scale Anode Paste Samples for Thermo-mechanical Characterization
Influence of Crushing Technology and Particle Shape on the Bulk Density of Anode Grade Petroleum Coke
Interaction between Anode Aggregate and Binder in the Sessile Drop Wetting Test
Laboratory Study of the Impact of Cathode Grade on the Formation of Deposits on the Aluminium Cathode Interface in Hall-Héroult Cells
Method of Defining the Degree of Impregnation of the Dry Aggregate with Pitch in the Process of Anode Production
Multi-scale Modelling of TiB2 Degradation Using Crystal Elasticity Model and Density Functional Theory
Numerical Investigation of the Thermomechanical Behaviour of Anode Butt
Opportunities and Challenges Associated to Green Anode Plant Upgrade for Smelter Amperage Creeping
Research and Application for Large Scale, High Efficiency and Energy Saving Baking Furnace Technology
Research on the Penetration of Potassium-based Electrolyte into Dry Barrier Materials
Rotary Hearth Calcining of Petroleum Cokes
Simulation on the Initial Stage of Sodium-Graphite Intercalation Using First Principle Calculation
Study on Optimization of Anode Structure for Aluminum Reduction Cell
Study on the Calcination Performance and Desulfurization Mechanism of Petroleum Cokes with Different Sulfur Contents between 700-1100℃
Study on the Property and Desulfurization Mechanisms of Petroleum Cokes with Different Sulfur Contents from 1200℃to 2800℃
Systemic Analysis for the Selection of Anode Baking Furnace Refractories
The Current Status and Development Trend of the Prebaked Anode Market in China
The Research and Industrial Application of An Improved Impact Cleaning Technology of the Double Anode Butts in Aluminium Electrolysis
The Research and Trial of the Aluminum Electrolysis Cells with Current Flowing Out from the Bottom
Transport of Sodium in TiB2 Materials Investigated by a Laboratory Test and DFT Calculations
Understanding the Anode Porosity as a Means for Improved Aluminium Smelting

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