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About this Symposium
Meeting 2023 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
TMS: Integrated Computational Materials Engineering Committee
TMS: Solidification Committee
Organizer(s) Hesam Askari, University of Rochester
Damien Tourret, IMDEA Materials Institute
Eva Zarkadoula, Oak Ridge National Laboratory
Enrique Martinez Saez, Clemson University
Frederic Soisson, CEA Saclay
Fadi Abdeljawad, Clemson University
Ziyong Hou, Chongqing 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, but also for the conceptual design and discovery of novel materials systems with outstanding 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, including the influence of defects and interfaces;
• 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 constraints (elastic, plastic, electric, magnetic, etc.) on the stability, microstructure, and properties of materials;
• 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 07/17/2022
Proceedings Plan Planned:

A Cloud Platform for Integrated Computational Materials Design and Qualification
A finite-element phase-field model of topological defect formation in epitaxially grown ferroelectric thin films
A High-Throughput Framework for Lattice Dynamics
A Lattice Monte Carlo Approach to Spectral Grain Boundary Segregation
A Machine Learned Spin-Lattice Potential for Bulk Iron
A new first principles approach for modeling diffusion kinetics in structurally unstable phases
A novel approach to realizing Linear-Superleastic behavior in NiTi SMA using Precipitate Dissolution
A Phase-field Study of Valve Steel Oxidation at High Temperature
A phase field approach to study precipitate migration under temperature gradient
A Statistical Perspective on Embrittling Potency for Intergranular Fracture
Accelerating off-lattice kinetic Monte Carlo simulations to predict hydrogen vacancy-cluster interactions in α–Fe
Accurate evaluation of the mechanical properties of ideal single crystals: A comparative ab initio study
An atomistic approach of the impact of hydrogen on the formation of vacancy clusters in fcc metals
An efficient and accurate linear spline interpolation method of implementing CALPHAD thermodynamics in phase field models
An electrochemical repertoire for triggering phase transitions in insulators: The case of monoclinic/tetragonal transition in ZrO2
Application of Multi-Cell Monte Carlo Method to BCC Refractory Alloys
Artificial Materials Intelligence (AMI) to accelerate multi-scale materials modeling and design
Atomistic Modelling of Thin Film Growth
Atomistic simulations of liquid/metal interfaces with applications to active brazing
CFD informed strategy for the 3D printing of crack-free high-strength Al-alloys
Characterization of Grain Boundary Phase Transformations
Chemistry and Processing History Prediction from Microstructure Morphologies
Constructing defect phase diagrams from ab initio calculations and CALPHAD concepts
Control of Precipitation Behavior in the Whole Process of Hot Stamping Steel
Controlling the stability and reliability issues of the electrical responses of resistive RAM and neuromorphic computing devices: a phase field study
Correlation-enhanced electron-phonon coupling in oxide superconductors from ab initio GW perturbation theory
Deducing surface-scale chemical conditions from equilibrium nanoparticle shapes
Development of continuous cluster activation method and its application to grain growth
DFT study of the NiTi-X systems for Shape Memory Alloys (SMAs) design
Diffusivity in a multicomponent alloy using machine learning and variational approaches
Driving force induced transition in thermal behavior of grain boundary migration in Ni
Effect of different desulfurizers on hot metal pretreatment
Effective temperature concept for steady states in driven alloy systems
Energy: a path forward to connect radiation damage simulations and experiments.
Examining the alpha-epsilon transition in iron using molecular-spin dynamics
Expanding Insights into Disconnections
Exploring new frontiers of thermal transport: A combined first-principles and machine learning approach
Exploring short-range order and phase stability of CrCoNi using machine learning potentials
First-principles investigation of alloying element migration and intermetallic phase formation in a Cr-alloy coated Zr-alloy accident tolerant nuclear fuel system
First-principles tools for the design of high temperature materials
First principles calculation of phase diagrams including configurational and vibrational entropic contributions
Handling conditional convergence in Point Defect calculations
Hierarchical structure and precipitation behavior of hot stamping steel
High pressure phonon thermodynamics of B2-ordered equiatomic iron-vanadium (FeV)
Hydrogen accommodation, hydride decomposition, and hydride phase stability in the TiZrNbHfTa high entropy alloy.
Impact of magnetochemical interplay on phase stability and diffusion in Fe alloys
Interface Structure and Migration in α/β Titanium Alloys
Interplay Between Thermodynamics and Kinetics in Solid-State Synthesis
Kinetic Monte Carlo Simulations of BCC Crystal Surfaces with Applications to Chromium, Titanium, and Nitinol
Lattice relaxation and Phase equilibria studied by Continuous Displacement CVM
Machine Learning of Phase Diagrams: Applications to Energy Materials
Microscopic view of heat capacity of matter
Modeling Grain Boundary Mediated Plasticity with Massively Parallel Atomistic Simulations
Modeling of Location-Specific Microstructures in Additive Manufacturing of Metallic Alloys by Combining Nonequilibrium Phase-Field and Fast Thermal Models
Modeling of slag modification on inclusions in 54SiCr6 spring steel
Modeling of Spontaneous PE to OE Transition in Carbide Precipitation
Modelling the kinetics of phase transformations with non-conservative point defects
On the Nonlinear Kinetics of Electrodeposition in Metal-Ion Electrodes
On the variability of grain boundary motion from a diffusion standpoint
Phase-Field Modeling of Iron Oxide Reduction with Hydrogen
Phase field modeling of microstructures in titanium alloys
Phase Stability and Ordering in Refractory High Entropy Alloys
Physics-Informed Machine Learning of the thermodynamics and kinetics of point defects in alloys
Post-absorption behavior of point defects and dislocation loops in grain boundaries
Prediction of high-temperature elasticity of tungsten using machine learning and data-driven approach
Process model development for Ferronickel ladle refinery using the unified Wagner Interaction Parameters with Ni as the main solute
Progress in Design of High-Performance Alloys Guided by Phase-field Simulations
Propagation and quantification of microstructural uncertainty in Molecular Dynamic simulations of polycrystalline nickel
Rapid machine learning estimation of grain boundary segregation vibrational entropy spectra in dilute polycrystals
Rationalizing the impact of experimental preparation routes on impurity content using ab-initio phase diagrams
Robustness, sensitivity and expressivity of simple many-body potentials: application to α-Zr
Semi-empirical approach for analyzing the microstructure-aware effective thermal conductivity of polycrystalline materials
Significance of free energy contributions beyond configurational entropy in superalloys and high entropy alloys
Solving the internal structure of metal vacancies in cubic carbides
Strain engineering of ferroelectric domains in epitaxially grown barium zirconate titanate – barium calcium titanate (BZT-xBCT) films near morphotropic phase boundary composition: phase-field simulations and experimental realization
Strong entropic contributions to thermally-activated kinetics: a case-study in dislocation nucleation
Temperature dependence of lattice misfit in determining the microstructural evolution of high temperature high strength aluminium alloys - A 3D phase field study
Thermodynamic and elastic properties of body-centered-cubic refractory, high-entropy alloys: NbTaTiV, TaNbHfZrTi, VNbMoTaW
Thermodynamic and Kinetic temperature-electric field diagrams for ferroelectric HfO2 based on atomistic simulation
Thermodynamic modeling of oxygen ordering in titanium
Thermodynamics and kinetics of Li-metal alloys
Time-cone based models of nucleation and growth in polycrystalline systems
Transient three-dimensional modeling of thermo-hydraulic phenomena during water quenching of large steel blocks
Understanding the effect of crystal anisotropy on grain growth, texturing, and transport via the orthorhombic alpha-uranium system
Universal Transition in Segregation Structures near Twin-Boundary Disconnections

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