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About this Symposium
Meeting 2024 TMS Annual Meeting & Exhibition
Symposium Computational Thermodynamics and Kinetics
Sponsorship TMS Functional Materials Division
TMS Materials Processing and Manufacturing Division
TMS: Chemistry and Physics of Materials Committee
TMS: Computational Materials Science and Engineering Committee
Organizer(s) Anirudh Raju Natarajan, École Polytechnique Fédérale de Lausanne (EPFL)
Seth Blackwell, Los Alamos National Laboratory
Rinkle Juneja, Oak Ridge National Laboratory
Eva Zarkadoula, Oak Ridge National Laboratory
Damien Tourret, IMDEA Materials Institute
Fadi Abdeljawad, Lehigh University
Scope The Computational Thermodynamics and Kinetics (CTK) symposium, held yearly for over 20 years, highlights the latest advances in computational tools and techniques that broaden our understanding of the thermodynamics and kinetics of materials. Advanced CTK methods play an ever-increasing role, not only in bringing new insight in the fundamental behavior of materials across many scales, but also for the conceptual design and discovery of novel materials systems with controlled properties. This symposium will cover topics related to the stability, synthesis, properties, and discovery of new materials, based on computational methods, including data-based and high-throughput methods, and the integration of computational tools with experiments and processes.

Topics of interest include, but are not limited to:
- Phase prediction, equilibria, stability, transformations, electronic and photonic performance, and nano/micro-structural evolution
- Materials defects physics;
- Innovative computational approaches for materials discovery and design;
- Alloy design, microstructure control, multi-phase/multi-component systems;
- Prediction of materials properties (mechanics, chemistry, electronic, transport, etc.);
- Effect of external and internal fields (mechanical, electric, magnetic, etc.) on the stability, microstructure, and materials properties;
- Integration of CTK with experiments and computationally-guided synthesis of materials;
- Advanced statistical and data-based methods (e.g. machine learning, uncertainty quantification) for CTK.

Abstracts Due 07/15/2023
Proceedings Plan Planned:
PRESENTATIONS APPROVED FOR THIS SYMPOSIUM INCLUDE

3rd Generation Modeling of Pure Elements Down to 0 K with pycalphad and ESPEI
A CALPHAD Model for Rapid Solidification in Industrial Alloys
A Phase Field Model for Grain Growth Capturing All Five Degrees of Freedom of the Grain Boundary Energy
Ab-Initio Thermodynamics of Multi-component Refractory Alloys
Accurate Ab Initio Thermodynamic Properties with Direct Upsampling
Accurate Fe–He Machine Learning Potential for Studying He Effects in Ferritic Steels for Fusion Applications
Accurate Prediction of Phase Diagrams of Binary and Ternary Systems from First-principles Calculations
Atomistic and Machine Learning Studies of Solute Segregation in Metastable Grain Boundaries
Atomistic Modeling of Interphase Boundary Diffusion
Atomistic Simulations of the Effect of Alloying on Solid/Liquid Interfacial Free Energies
Barrier-free Predictions of Short-range Ordering and Clustering Kinetics in Concentrated Solid Solutions
CALPHAD-enabled Design of a Compact Morphology Cobalt-based Superalloy for Additive Manufacturing
Computational Determination of the Metastable Fe-V Phase Diagram
Controlling the Electronic Conductivity of Hematite (α-Fe2O3) via Biaxial Mechanical Strain: A Density Functional Theory Study
Equilibrium Concentration and Thermal Partition of Dumbbell Interstitials in Complex Concentrated Alloys
Explicit Modeling of Deformation Twinning Applied to High Purity hcp Titanium
Ferroelastic Domain Switching during Deformation of Yttria-stabilized Zirconia: A Phase-field Study
First-principles Calculation of the Pressure Derivative of the Bulk Modulus from Second- and Third-order Elastic Constants
Foundations of a Finite Non-equilibrium Statistical Thermodynamics
Grain Boundary Segregation and Solute Drag in Multicomponent Alloys
High-temperature Elastic Moduli: A Tool for Understanding Chemical Bonding in Thermoelectric Materials
Impact of Soret Effect on Hydrogen and Helium Retention in PFC Tungsten under ELM-like Conditions
Integration of X-ray Imaging and Phase-field Simulations for High-quality Evaluation of Solidification Microstructure Evolution
Intercalation of Ferrocene into Vanadyl Phosphate by Density Functional Theory
Investigations of Possible Sluggish Diffusion in High Entropy Alloys
Ion-electron Coupling in Energetic Radiation Damage Events
J-19: Finite Element Analysis for Metal Purification with G-METS Distillation
J-20: Modeling the Interactions between a Solidification Front and Nanoparticles Using a Phase-field Model
J-21: Multiphysics Simulation of Biochar Adsorption Rates
J-22: Nanoscale Phenomena during Joining of Dissimilar Metallic Materials: A Molecular Dynamics Study
J-23: Smoothed Boundary Method for Simulating Intermetallic Growth in the Presence of Nanoparticles: Application to Al-Based Metal Matrix Nanocomposites
Kinetic Phase Field Versus Atomistic Data of Simulation in Fast Crystal Growth
Linking Strength to Order and Disorder in Metals
Local Lattice Distortions and Structural Phase Stability in Nb-Ta-Ti-Hf High-entropy Alloys
Machine Learning Magnetic Ordering Prediction
Metastable Defect Phase Diagrams as a Road Map for Defect Design
Misfit Dislocation Structure and Thermal Boundary Conductance of GaN/AlN Interfaces
Modeling and Simulation of Semi-solid Deformation Using Multi-phase-field Lattice Boltzmann Method
Modeling Ionic Exchange in Faujasite Zeolite for Nuclear Waste Treatment
Modeling the Nature of Suzuki Segregation with High Throughput Computational Techniques
Normalizing Flows for Accelerating Atomistic Simulation of Rare Events
Nucleation and Growth of Al3Ti Intermetallics in Al-based Metal Matrix Nanocomposites: Insights from Phase Field Modeling
Phase-field Modeling of Friction Stir Welded 316 Stainless Steel Microstructure
Phase-field Modeling of Microstructure Evolution during Post-printing Heat Treatment of Additively Manufactured Ti6Al4V Alloy
Phase Field Modeling of Abnormal Grain Growth Induced by Cyclic Heat Treatment
Phase Field Modeling of Anisotropic Bicrystal/Tricrystal Grain Growth Using a Spherical-Gaussian-Based 5-D Computational Approach
Phase Prediction and Optimization of Refractory High-entropy Alloys in Data-driven Approach
Point Defects and Diffusion in Refractory Carbides from First-principles Calculations
Predicting Solid-state Precipitation in High-strength Aluminium Alloys
Prediction of Material Properties by Integrating Molecular Dynamics and Machine Learning Approaches
Quantifying the Effect of External Magnetic Fields on Carbon Diffusion in Ferrite
Quasicrystal Bulk and Surface Energies from Density Functional Theory
Resonant Interaction between Phonons and PbTe/PbSe (001) Misfit Dislocation Networks
Solute Induced Defect Phases Transformations in Mg Σ7 Grain Boundaries
The Alloy Optimization Software (TAOS): Application to Eutectic and Ordered HEAs
The Largest Ab Initio Amorphous Materials Database and Machine Learning Prediction for Diffusivity
Thermodynamic and Kinetic Studies of Coupled Composition, Strain, and Configurational Order Effects Using CASM
Thermodynamic Properties as a Function of Temperature of AlMoNbV, NbTaTiV, NbTaTiZr, AlNbTaTiV, HfNbTaTiZr, and MoNbTaVW Refractory High-entropy Alloys from First-principles Calculations
Thermodynamic Simulation Calculation of Precipitation Phases in FeCr17Mn11Mo3Nx Powder Based on JmatPro
Thermodynamic Stability of β Phases in Zr-Nb Alloys
Thermodynamically-consistent Phase Field Model for Metal-insulator Phase Transitions in VO2
Toward the Prediction of Location-specific Microstructures in Metallic Alloy Additive Manufacturing – Combining Phase-field and Fast Thermal Models
Uncertainty Quantification of Classical Theories of Dendritic Growth Kinetics Applied to Nickel-based Alloys
Unusual Grain Boundary Stagnation Revealed by Atomistic Simulations
Vacancy-mediated Transport of Solute Atoms in fcc Nickel under Diffusional Creep: A Density Functional Theory Study
Way To Go! — Optimizing Materials Gradients via a Novel Pathfinder Framework


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