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Meeting MS&T22: Materials Science & Technology
Symposium Thermodynamics of Materials in Extreme Environments
Presentation Title Phase Diagrams of Metal-Nitrogen Compounds at High Pressure and High Temperature
Author(s) Peter Kroll
On-Site Speaker (Planned) Peter Kroll
Abstract Scope The quest for hard materials and compounds with high energy density drives high-pressure research of nitrogen-rich compounds, with implications for planetary science. Predicting the formation of nitrogen-rich compounds at high pressure and high temperature requires knowledge of the chemical potential of nitrogen under extreme conditions. We have developed models and provided intelligible data for the chemical potential of nitrogen at temperature and pressure conditions relevant for experiments in Laser–heated diamond anvil cells. In combination with first-principles calculations, we derive pressure−temperature phase diagrams readily accessible to guide experimental efforts. We demonstrate the validity of our approach for characteristic systems, including pure nitrogen and already discovered nitrogen-rich metal-nitrogen phases. We then provide predictions for new metal-nitrogen compounds – binary and ternary – awaiting their synthesis at high pressure and high temperature.

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

Addressing the Thermodynamic Behavior of Volatile Fission Products in Fluoride Salt-Fueled Molten Salt Reactors: Behavior of Cesium and Iodine
Calorimetric Determination of Melting Point Temperatures, Heat Capacities, and Heats of Fusion of Binary NaCl−UCl3 and MgCl2 − UCl3 Systems
Density, Volatility, and Viscosity of Molten Sodium and Potassium Chloride Salts
Design of High Melting Point Materials via Deep Learning and First Principles
Enthalpy of Mixing of LaCl3 − LiCl:KCl Pseudo Binary Molten Salt System
G-3: Effect of Desulfurizer on Hot Metal Pretreatment
G-4: Investigation of the Thermodynamics of Intermetallic Materials in the Simulation of Synthesis in the Ti-Al system
High Temperature Boron, Lithium, Iron, and Nickel Aqueous Thermochemistry for Pressurized Water Nuclear Reactors
Measuring Interfacial Thermodynamics from High Temperature In situ TEM Based Bicrystals Tested under Mechanical Load
Melting Point, Enthalpy of Fusion, and Excess Heat Capacity of a FLiNaK Determined by the CALPHAD Method
Persistence of Materials Under Extreme Conditions
Phase Diagrams of Metal-Nitrogen Compounds at High Pressure and High Temperature
Predictive Modeling of Complex Liquids with Uncertainty Quantification by Open-Source Tools: Illustrated with Thermodynamic Properties of Molten Salts
The Thermochemical Stability of Rare Earth Oxides and Silicates for Thermal/Environmental Barrier Coating Applications
There is More to Heat Capacity Measurements than Calculating Entropy
Thermo-mechanical Property Prediction of Materials Using a Python Based Interface with Quantum Espresso
Thermodynamic Database Development with a Focus on Corrosion in Potential Nuclear Reactor Molten Salt Systems
Thermodynamic Modelling and Experimental Investigation of LiCl-NaCl-UCl3 and KCl-NaCl-UCl3 Systems

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