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Meeting MS&T22: Materials Science & Technology
Symposium Thermodynamics of Materials in Extreme Environments
Presentation Title Design of High Melting Point Materials via Deep Learning and First Principles
Author(s) Qijun Hong
On-Site Speaker (Planned) Qijun Hong
Abstract Scope I build a deep learning model that predicts melting temperature from chemical composition in milliseconds. The model, along with its database that contains approximately 10K melting points, also serves as a handbook for experimental melting temperatures. The model is deployed and publicly available at my group’s webpage. We utilize this model to design refractory materials with extremely high melting temperatures. We also employ this model to study melting temperatures of 4,700 naturally formed minerals, which correlates reasonably well with two major events in Earth's history. This extremely rapid model complements the SLUSCHI method we previously built for accurate, robust, and automated density functional theory melting point calculations. We are integrating the deep learning model and the first principles method to build a framework for rapid and accurate melting temperature prediction.
Proceedings Inclusion? Undecided

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
Effect of Desulfurizer on Hot Metal Pretreatment
Enthalpy of Mixing of LaCl3 − LiCl:KCl Pseudo Binary Molten Salt System
High Temperature Boron, Lithium, Iron, and Nickel Aqueous Thermochemistry for Pressurized Water Nuclear Reactors
Investigation of the Thermodynamics of Intermetallic Materials in the Simulation of Synthesis in the Ti-Al system
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
Thermophysical Properties of Key Binary Salt Systems using High-Sensitivity Twin Calvet Drop Calorimetry for Next Generation Molten Salt Reactors

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