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About this Symposium
Meeting 2025 TMS Annual Meeting & Exhibition
Symposium Computational Thermodynamics and Kinetics
Sponsorship TMS Functional Materials Division
TMS Structural Materials Division
TMS: Alloy Phases Committee
TMS: Chemistry and Physics of Materials Committee
TMS: Computational Materials Science and Engineering Committee
TMS: Integrated Computational Materials Engineering Committee
Organizer(s) Prashant Singh, Ames National Labratory
Rodrigo Freitas, Massachusetts Institute of Technology
Nicolas Argibay, Ames National Laboratory
Raymundo Arroyave, Texas A&M University
James R. Morris, Ames Laboratory
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. In the recent past, the sophistic interfaces of thermodynamic kinetic models, databases, computation techniques, and application programming has brought paradigm shift in our ability to predict composition-structure-property relationship in various material process. This symposium will cover topics related to the stability, synthesis, properties, and materials discovery, 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:
- Advanced statistical and data-based methods (e.g., machine learning, uncertainty quantification) for CTK.
- Integration of CTK with experiments and computationally guided synthesis of materials.¬
- Phase prediction, equilibria, stability, transformations, electronic and photonic performance, and nano/micro-structural evolution,
- 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,
- Computational studies of the role of phonons, magnons, and other excitations in the stabilization of phases and/or phase transformations
- Materials defects physics,
- Thermodynamic linear response theory for chemical short-range order,

Abstracts Due 07/15/2024
Proceedings Plan Planned:
PRESENTATIONS APPROVED FOR THIS SYMPOSIUM INCLUDE

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
Advancing Mineral Extraction: Predictive Modeling of Colloidal Cluster Dynamics via Diglycolamide Complexants
An efficient phase field model of stoichiometric compounds and limited soluble phases
An open-source tool for automated, high-throughput grain boundary structure prediction
Anisotropic Phase Field Modeling of Tricrystal Grain Growth Using a Spherical-Gaussian-Based 5-D Computational Approach
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
Classical Theory of Nucleation Applied to Condensation of a Lennard-Jones Fluid
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
Density functional theory study on the phase transformation behaviors of Mg-Sc shape memory alloys
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
Estimation of heat capacity of mixed oxides using polyhedron model
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 band edges of ultra-wide bandgap polar wurtzite BxAl1-xN system
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
High-temperature refractory Al-M-Si-O (M= Nb, Ta) systems
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
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
Nucleation and coarsening of multicomponent precipitates in an Aluminum matrix: The combined impacts of interfacial mobility and interfacial energy
On the competition between solute and precipitate strengthening: effects on creep strength.
Optimizing The Kinetic Properties of Materials Gradients
Phase-Field Model of Solution and Stoichiometric Phases with Molar Volume Difference
Phase-Field Modeling of Droplet Entrapment During Directional Solidification in Hypomonotectic Systems
Phase-filed multi-physics modeling and simulations for fragmentation of semi-solid grains
Phase diagrams and crystallization of molten salts studied by machine-learned potentials
Predicting Elemental Segregation Tendency via Ab Initio and Machine Learning Methods
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
Regulating Stress-Strain Behavior of NiTi Shape Memory Alloys via 1D Nanoscale Concentration Modulations
Simulation of General Shape Precipitate Using Phase-Field Model Incorporating Interfacial Energy Anisotropy
Simulation of Systematic Concentration Variation in CrTaVW High Entropy Alloys
Solidification Simulation of Aluminum Alloys: Controlling Beta Phase Formation with Phase-Field Simulation
Solution thermodynamics guided tuning of local chemical ordering in high entropy alloys to achieve high strength and ductility (INVITED TALK)
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 Influence of Spatially Stochastic Toughness on Intergranular Fracture: A Phase Field Fracture Study
The strength of refractory high entropy alloys and its connection to atomic size imperfections
Thermodynamic Analysis of Nb-Si-Ti Alloys Prepared by Molten Salt Electrolysis
Thermodynamic Simulation of LiF Obtaining of A-Spodumene by Direct Roasting with NaF
Thermodynamic Theory of Strained Thin Films of Incipient Ferroelectric KTaO3
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
Uniaxial compression simulations of solid-liquid mixture by phase-field lattice Boltzmann method
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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