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Meeting 2022 TMS Annual Meeting & Exhibition
Symposium Computational Thermodynamics and Kinetics
Sponsorship TMS Functional Materials Division
TMS Materials Processing and Manufacturing Division
TMS Structural Materials Division
TMS: Chemistry and Physics of Materials Committee
Organizer(s) Vahid Attari, Texas A&M University
Sara Kadkhodaei, University Of Illinois At Chicag
Eva Zarkadoula, Oak Ridge National Laboratory
Damien Tourret, IMDEA Materials Institute
James R. Morris, Ames Laboratory
Scope This ongoing TMS symposium series focuses on Computational Thermodynamics and Kinetics (CTK) of materials over a broad range of scales covering from the atomic to macroscale, and including applications to materials design, synthesis, processing, and service. The ability to compute thermodynamic and kinetic properties and further utilization of these information on other CTK methods is rapidly transforming the field of materials science and engineering. This year, we welcome submissions relating to novel developments and applications of CTK methods to explore new phenomena across different scales in novel materials. In addition to fundamental CTK methods, we encourage abstracts regarding uncertainty quantification and machine-learning assisted modeling of thermodynamics and kinetics properties of functional materials and recent advances in computational methods and algorithms for microstructure modeling. Submissions are welcome from all facets of CTK, such contributions dealing with fluids, interfaces, phase transformations (e.g. melting, solidification), and soft matter.

Topics of choice for this year include, but are not limited to:

- Computational approaches for materials discovery and design,
- Computational models of phase prediction, equilibria, stability, and transformations,
- Novel approaches to predict properties (mechanics, chemistry, transport, etc.) of materials,
- Machine learning assisted computational modeling of materials behaviour,
- Uncertainty quantification for phase-equilibria and/or phase transition modeling,
- The effect of external and internal constraints e.g., elastic/plastic/electric/magnetic/etc. fields and internal degree of freedoms on microstructure of materials,
- Computational studies of the role of phonons, magnons, and other excitations in the stabilization of phases and/or phase transformations,
- Experimental studies for validation of thermodynamic and kinetic modeling approaches.

Abstracts Due 07/19/2021
Proceedings Plan Planned:

3D-reconstruction of Sectioning Nephograms Based on Simulated Results
A CALPHAD Approach to Alloy Design for Printability and Performance When Additively Manufactured
A First-principles Analysis of the Temperature Dependence of Stacking Fault Energies and Cross-slip Barrier in Mg and Its Alloys
A Reactive Molecular Dynamics Study on the Chemical-reaction-induced Deformation of Body-centered Cubic Iron in Supercritical Water
A Sharp Interface Model for Void Evolution under Irradiation Using Finite Deformation Mechanics: Computational Modeling and Preliminary Results
A Study on the CFD Simulation of Microbubbles Generation and Movement during the Mineral Flotation Process
A Tailor-made Experimental Setup for Thermogravimetric Analysis of the Hydrogen- and Carbon Monoxide- based Reduction of Iron (III) Oxide (Fe2O3) and Zinc Ferrite (ZnOFe2O3)
Ab-initio Insights into the Impact of the Wet-synthesis Conditions on the Structure and Composition of Metal Nano-aerogels
Ab Initio Simulations on the Pure Cr Lattice Stability at 0K: Verification with the Fe-Cr and Ni-Cr Binary Systems
ALIGNN:Atomistic Line Graph Neural Network for Improved Materials Property Predictions
Analysis of the Kinetic Process of Carbothermal Reduction of ZnFe2O4
Atomistic Scale Studies of Shape Memory Ceramic Bismuth Ferrite (BiFeO3)
Atomistic Study of the fcc→bcc Transformation in a Binary System Using the Quasi-particle Approach
Bayesian Learning of Thermodynamic Integration and Numerical Convergence for Accurate Phase Diagrams
CALPHAD-guided Grain Boundary Phase Diagrams and Opening Possibilities for Grain Boundary Engineering
CALPHAD Modeling of Double Ordering
Capturing the Undercooling for Solidification of Inoculated FCC Metals
Compositional Patterning in Irradiated Polycrystalline Alloys
Computational Modeling of Surface Segregation Processes in Cu-Au Alloys
Computing Grain Boundary Diagrams
Data-driven Magnetic Materials Modeling; Advances in Classical Molecular Dynamics
Dehydrating MgO Surface to Improve Mg Corrosion Resistance: Insights From Atomistic Simulations
Development of a Twin Experiment-validated Data Assimilation System for Dendrite Growth with Melt Convection Using Phase-field Lattice Boltzmann Method
Does Vibrational Motion Explain the Latenth Heat of Melting in Materials?
Effect of Alloying Elements on the Stability of (Cr,Zr) Intermetallic Phases
Effect of Electric Fields on Bulk and Surface Driven Dislocation Behavior in fcc Metals
Entropic Effects on Thermally Activated Dislocation Cross-slip
Evaluation of Semi-solid Shear Deformation Behavior Using the Multi-phase-field Lattice Boltzmann Method
Finite-temperature Lattice Dynamics from Graph Kernel Machine Learning Interatomic Potentials
First-principles Calculations and Thermodynamics Modeling of the Ca-Zn System
First-principles Investigations of Corrosion Mechanisms of Lightweight Metals
Formation of Grain Boundaries during Polycrystalline Solidification of hcp Alloys
Grain Precipitation and Growth Model of TiN Inclusions in 22MnB5 Steel
High Performance Cahn-Hilliard Solver for Advanced Microstructure Modeling
Identification of the Eutectic Composition in the Multicomponent Systems with the High Throughput CALPHAD Approach
Integrating Model Interpretability Methods into Machine Learning with Implications in Materials Discovery
Investigation of Phase-field Data Assimilation System Using In-situ Observation Results Obtained during Dendrite Growth in Thin Films
Machine Learning-assisted High-throughput Exploration of Interface Energy Space in Multi-phase-field Model with CALPHAD Potential
Machine Learning Assisted Simulations of Materials Thermodynamics
Machine Learning for Inverse Crystal Structure and Topology Design
Magnetic-field-induced Phonon Stiffening Enhances Demagnetization Entropy in a Shape Memory Alloy
Matryoshka Phonon Twinning in α-GaN
Modeling Anharmonicity with Many-body Perturbation Theory and Machine Learning Potentials in Cu2O
Modelling Columnar-to-equiaxed Transition during Additive Manufacturing
Modelling Informed Strategy for the Additive Manufacturing of High-strength Al-alloys
Morphological Evolution of Surface Instabilities during Vapor Co-deposition of Phase-separating Alloy Films
Multi-cell Monte Carlo for Phase Prediction
Multi-scale Crystal Plasticity Model for Superalloys
Multiphysics Modelling of Additively Manufactured Cellular Structures Using Selective Laser Melting
Multiscale Dendritic Needle Network Study of the Effect of Buoyant Liquid Flow on Dendritic Growth Kinetics
Nucleation of Grain Boundary Phases
Numerical Modelling of Powder Spreading, Meltpool Dynamics, and Grain Structure Evolution during Additive Manufacturing
Phase-field Model of Precipitation Processes with Spontaneous Coherency Loss
Phase Field Modelling of Microstructure Formation in Rapidly Solidified Steel
Phonon and Thermodynamic Properties of Defected-ThO2 and (U,Th)O2
Predicting Phase Behavior in High Entropy and Chemically Complex Alloys
Predicting the Energetics and Kinetics of Cr Atoms in Fe-Ni-Cr Alloys via Physics-based Machine Learning
Quantitative Electrochemical Phase-field Modeling for Corrosion of Engine Materials at High Temperature
Refractory-HEAs: From CALPHAD to Alloy Optimization
Revisit the VEC Criterion with High-throughput Ab Initio Calculations: A Case Study with Al-Co-Cr-Fe-Ni System
Role of Alloying on Tunability of Martensitic Phase Transformation in Multi-principal Element Alloys
Role of Electrical and Chemical Stimuli on the Electrical Responses of Resistive RAM and Neuromorphic Computing Devices: A Phase Field Study
Semiclassical Monte Carlo Simulation of the Heisenberg Model With Near-quantum Accuracy
Signatures of the Effects of Defects on the Bulk Moduli of Crystalline Solids
Simplified and Robust Diffusion Coefficient Models for Reliable Diffusion (Atomic Mobility) Databases
Simulation and Experimental Characterization of Intragranular Ferrite Nucleation on Deformation Induced (Ti,V)(C,N) Precipitates in Microalloyed Steel
Simulation of Evolving Microstructure in Additive Manufacturing of Al-Si Alloys Using Phase Field Modeling
Simulation of Molten Pool Dynamics during Metallic Additive Manufacturing
Simulation of Steam Film Motion Process on the Surface of Zirconium Alloy Rod
Slow Interface Dynamics from Atomistic Simulations
Solute Drag Assessment of Grain Boundary Migration in Au Using Atomistic Simulations
Stability of Immiscible Nanocrystalline Alloys in Compositional and Thermal Fields
Strain and Chemical Interactions in the Early Stages of Precipitation of Multi-component Mg Alloys
Structural Ordering and Dynamics of Cu-Ag Chemically Heterogeneous Solid-liquid Interface
Ternary Phase Diagram Determination for Understanding and Modeling of the TCP Phase Formation in Ni-based Superalloys
The Electronic Structures of Anosovite with Different Components
Thermal Vibration Effects on Physical Gas Adsorption: A Computational Study
Thermodynamic Assessment of the SiO2-Y2O3 System
Thermodynamic Database of Sm-Ti Binary System from First-principles Calculations
Thermodynamic Description and Phase-field Modeling of Nonstoichiometric Compounds
Thermodynamic Explanation of the Invar Effect by Computation and Experiments
Thermodynamic Investigation of Multicomponent Chloride Molten Salts for Spent Fuel Processing
Thermodynamics of Ferroelectrics beyond Phenomenological Landau Theory: A Case Study of PbTiO3
Uncertainty Driven Computational Thermodynamics
Uncertainty Quantification and Propagation in CALPHAD Modeling
Uncertainty Quantification for Ferromagnetic-Paramagnetic Phase Transition Onset by Integrating an Analytical Approach into Ising Models
Uncertainty Reduction for Calculated Phase Equilibria
Understanding the Role of Anharmonic Phonons in Diffusion of bcc Metal
Using Ab Initio Thermodynamic Modeling to Understand Phase Stability in High Entropy Alloys and How Order-disorder Transition Affects the Performance of Photovoltaic Materials
Utilizing Nanoprecipitates to Modulate Phase Transformation, Strength, and Ductility of HEAs
Vacancy Ordering in Zirconium Carbide Explored via First-principles Calculations and Calphad

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