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2025 TMS Annual Meeting & Exhibition

Symposium

Computational Thermodynamics and Kinetics

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Computational Materials Science & Engineering, Modeling and Simulation,

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

A Computational Fluid Dynamics Investigation of Running System Approaches for Reactive Alloy Castings

A Dual-Solute Model for Grain Boundary Segregation Prediction in Nanocrystalline Metals

Ab Initio Study of the Structure and Stability of Al10V

An Efficient Phase Field Model of Stoichiometric Compounds and Limited Soluble Phases

An Open-Source Tool for Automated, High-Throughput Grain Boundary Structure Prediction

Applying Computer Vision to Electron Micrography in AI-Supported Alloy Synthesis and Solidification

Atomistic Modeling Insights in Low Energy Implantation for High Quality Synthesis

Atomistic Simulations of Active Brazing

Calculation of Thermodynamic Properties of Mixed Oxides Using Modified Polyhedron Model

CALPHAD-Enabled Design of a Compact Morphology Cobalt-Based Superalloy for Additive Manufacturing

Capturing Short-Range Order in High-Entropy Alloys With Machine-Learning Potentials

Cluster Expansion by Transfer Learning for Phase Stability Predictions

Computational Simulations of Rapid Solidification During Additive Manufacturing of a Magnesium Alloy

Computational Studies of Grain Boundary Segregation and Solute Drag in Multicomponent Alloys

Computing Ternary Liquid Phase Diagrams: Fe-Cu-Ni

Design of a New Al-Mg-Si Based Alloy for Higher Strength Using CALPHAD Simulations

Designing Recycled Al-Alloys With High-Throughput Scheil Solidification

Determination of Mobility for Antiphase Domain Growth in Fe3Al: An Integration of Experiments and Phase-Field Simulations

DFTTK and PyZentropy: High-Throughput Tools for Free Energy Calculations of Individual Configurations and Systems From First-Principles

Dislocation-Assisted Carbon Migration Theory: Application to Fatigue, Drawing, and Wear

First-Principles Exploration of Cr/Co/Ni-Doping Impact on Electronic and Optical Properties of PrAlO3 Perovskites

First-Principles Investigations of Martensitic Phase Transitions in NiTi-Based and Ru-Based Shape Memory Alloys

First-Principles Prediction of the Co-Al Phase Diagram Including Configurational, Vibrational and Magnetic Contributions

First-Principles Study of the Order-Disorder Transition in the AlCrTiV High Entropy Alloy

GPR-Assisted Ab-Initio Approach for Identifying Transition States in Dynamically Stabilized, Structurally Unstable Phases

Grain Boundary Phase Transformations in Segregated Metallic Alloys

Grain Boundary Segregation: From Quantum-Accurate Spectra to CALPHAD for Polycrystalline Materials

Implementation of an Extensible Property Modeling Framework in ESPEI

Investigating Temperature-Dependent Crack Susceptibility in Nickel-Based Superalloys Using Thermo-Calc and Machine Learning

Investigating the Origin of Melting Entropy and the Latent Heat of Metallic Elements and Alloys

Investigations of Solute Clustering Kinetics During Quenching and Aging in Al-Zn-Mg-Based Alloys

J-25: Nucleation and Coarsening of Multicomponent Precipitates in an Aluminum Matrix: The Combined Impacts of Interfacial Mobility and Interfacial Energy

J-26: Optimizing The Kinetic Properties of Materials Gradients

J-27: Phase-Field Model of Solution and Stoichiometric Phases With Molar Volume Difference

J-28: Phase-Field Modeling of Droplet Entrapment During Directional Solidification in Hypomonotectic Systems

J-29: Phase-Filed Multi-Physics Modeling and Simulations for Fragmentation of Semi-Solid Grains

J-30: Simulation of General Shape Precipitate Using Phase-Field Model Incorporating Interfacial Energy Anisotropy

J-31: Solidification Simulation of Aluminum Alloys: Controlling Beta Phase Formation With Phase-Field Simulation

J-32: The Influence of Spatially Stochastic Toughness on Intergranular Fracture: A Phase Field Fracture Study

J-33: Thermodynamic Theory of Strained Thin Films of Incipient Ferroelectric KTaO3

J-34: Uniaxial Compression Simulations of Solid-Liquid Mixture by Phase-Field Lattice Boltzmann Method

J-35: Advancing Mineral Extraction: Predictive Modeling of Colloidal Cluster Dynamics via Diglycolamide Complexants

J-36: Density Functional Theory Study on the Phase Transformation Behaviors of Mg-Sc Shape Memory Alloys

J-37: First-Principles Prediction of Band Edges of Ultra-Wide Bandgap Polar Wurtzite B_xAl_1-xN System

J-38: High-Temperature Refractory Al-M-Si-O (M= Nb, Ta) Systems

J-39: Predicting Elemental Segregation Tendency via Ab Initio and Machine Learning Methods

J-40: Regulating Stress-Strain Behavior of NiTi Shape Memory Alloys via 1D Nanoscale Concentration Modulations

J-41: Simulation of Systematic Concentration Variation in CrTaVW High Entropy Alloys

J-61: Kinetic and Thermodynamic Considerations for Grain Boundary Microstates in Compositionally Complex Alloys

Lattice Dynamical Stability of the Body-Centered Cubic (BCC) Structure in Born-Von Karman (BvK) Force Constant Parameter Space

Leveraging In-Situ Raman Spectroscopy for Thermodynamic and Kinetic Studies in Self-Driving Lab by Using Chocolate As Frugal Twin

Machine-Learning Assisted Design of Hydrogen-Storage Materials

Mechanism of Ferroelastic Domain Nucleation: A Phase-Field Study

Mechanistic Understanding of Vacancy Formation Energies in FCC HEAs From DFT Calculations

Microstructural Design of Multi-Principal Element Alloys

Migration of GB Phases in Tungsten

Molecular Dynamics Investigation of Short-Range Chemical Ordering in the MoTaW Refractory Complex Concentrated Alloy Compositional Space Using Machine Learning Potential

Network Formation in Dual-Cure Resins for Direct Ink Write Carbon Fiber Composites

On the Competition Between Solute and Precipitate Strengthening: Effects on Creep Strength

Phase Diagrams and Crystallization of Molten Salts Studied by Machine-Learned Potentials

Predicting Synthesis Outcomes With DFT Calculations and Literature Mining

Prediction of Defect Properties in Concentrated Solid Solutions Using a Langmuir-Like Model

Predictive Models of Glass Formation for Design

Quantifying the Microscopic Degrees of Freedom of Grain Boundaries

Solution Thermodynamics Guided Tuning of Local Chemical Ordering in High Entropy Alloys to Achieve High Strength and Ductility

Stress-Driven Void Emission From Edge Dislocation Jogs in FCC Metals

Super-Cell Random APproximates (SCRAPs) – Improved Tool to Rapidly Generate Models of High-Entropy Alloys and Intermetallics for Materials Design

The Impact of Segregation, Ordering and Solvent Effects on the Surface Phase Diagrams of Mg-Alloys With Ca

The Strength of Refractory High Entropy Alloys and Its Connection to Atomic Size Imperfections

Thermodynamic Simulation of LiF Obtaining of A-Spodumene by Direct Roasting With NaF

Thermodynamics of Amorphization in Heterostructural AlN-Based Alloys

Three-Dimensional Interface Random Walk Method and Intrinsic Grain Boundary Shear Coupling Tensor

Topology of a Phase Transition

Understanding Guinier-Preston (GP) Zones in Mg Alloys From First-Principles Thermodynamics

Understanding Materials Synthesis Using the Thermodynamics of Interfacial Reactions

Unraveling the Combined Impact of Stress and Hydrogen on Stress Corrosion Cracking of Fe-Based Alloys: A Synergistic Experimental and Computational Study

Unraveling the Thermodynamics of Precipitation Hardenable Multi-Component Refractory Alloys

Vacancy Diffusion Barrier Spectrum and Diffusion Correlation in Multicomponent Alloys

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