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About this Symposium
Meeting 2020 TMS Annual Meeting & Exhibition
Symposium Computational Thermodynamics and Kinetics
Sponsorship TMS Materials Processing and Manufacturing Division
TMS: Computational Materials Science and Engineering Committee
Organizer(s) Nana Ofori-Opoku, Canadian Nuclear Laboratories
Jorge A. Munoz, University of Texas at El Paso
Sara Kadkhodaei, University Of Illinois At Chicago
Vahid Attari, Texas A&M University
James R. Morris, Ames Laboratory
Scope The study of the thermodynamics and kinetics of materials has not only resulted in essential fundamental understanding and new physics, but has opened the door to the discovery and even design of novel materials and processes. Computer simulations have quickly positioned themselves alongside theory and experiment, older members of the scientific method, as a powerful approach to reach scientific truths. Machine learning, the availability of big data and cheap computation, novel tools for collaboration, and breakthroughs in theory and algorithm development have revolutionized and invigorated a respected and historied field. Fast approaching its two decades, the Computational Thermodynamics and Kinetics (CTK) symposium at TMS has chronicled and featured many of these breakthroughs. Since its inception, this symposium has highlighted the evolving landscape of tools, techniques, processes and applications to the vast area of materials science and technology. This year, we are proud to continue this tradition. We welcome submissions related to innovative developments and applications of CTK techniques in understanding materials phenomena, discovery, synthesis and processing.

This year, topics of interest include but are not limited to:
- Computational modeling using modern data methods, machine learning, and inference that advances our understanding of materials and/or introduces new tools
- Computational modeling of rare events, systems out of equilibrium, and materials at extremes
- Computational studies of the role of phonons, magnons, and other excitations, including interactions between them, in the stabilization of phases and/or phase transformations
- Computational models of phase equilibria, transformations and microstructural evolution, including the effect of defects
- Computational techniques for the calculation of diffusion, transport, and thermally activated processes for a wide range of applications, such as alloy design, microstructure control, multi-phase/multi-component systems.

We welcome submissions from all facets of CTK and encourage those that deal with liquids, interfaces, melting, solidification, and soft matter.
Abstracts Due 07/15/2019
Proceedings Plan Planned: Supplemental Proceedings volume

A First-principles Investigation of the Importance of Various Calculation Parameters on Self-diffusion Coefficient Calculations in FCC Metals
A Phase-field Method for Modeling Solute Segregation at Interphase Boundary in Binary and Ternary Alloys
Advances in Computing Charge Carrier Dynamics and Electron Interactions from First Principles
An Exact Formalism for Thermotransport in Liquid and Solid Alloys
Anharmonicity in BCC Chromium
Artificial Intelligence for Predicting Phase Stability on High Entropy Alloys
Atomistic and Mesoscale Modeling of Nanoscale Sintering: Applications to Additive Manufacturing
Autonomous Efficient Experiment Design for Materials Discovery: A Case Study on MAX Phases
Autonomous Scanning Droplet Cell for On-demand Alloy Electrodeposition and Characterization
Bayesian Interference of Solid-liquid Interface Properties Out of Equilibrium Based on Phase-field and Molecular Dynamics Simulations
Bond-order Bond Energy Model for Alloys
Bridging Multi Scales for Predicting Structures and Properties in Solidification of Metals and Alloys
Calculating the Eutectic Coupled Zone in a Ternary System via Genetic Optimization
CALPHAD for Complex Concentrated Alloy Development: New Opportunities
Computing Grain Boundary Diagrams
Direct Solution to the Space-time Dependent Peierls-Boltzmann Transport Equation using an Eigendecomposition Method
Efficient Navigation of the Search Space for Accelerated Materials Discovery
Exploring 2D Materials using Machine Learning Force Fields
Features of Defects Diffusion in Concentrated Alloys: Percolation, Sluggish and Chemically Biased Atomic Transport
First-principles Methods to Elucidate the High-temperature Thermodynamics of Multicomponent Alloys
Free Energy Calculation of Mechanically Unstable but Dynamically Stabilized Phases
From Molecular Dissociation to Crystal Nucleation: Next Generation Methods for Sampling Rare Events in All-atom Resolution
Interplay Between Chemical Bonding and Anharmonicity in Cu2O
Localized Phase Equilibria and Dynamic Phase Transformations at Extended Defects – a New Alloy Design Strategy for Unprecedented Properties
Materials Design in High Dimensional Chemical and Structural Configuration Spaces
Microstructure Formation from Atomistic Viewpoint
Modeling Nucleation in the Phase-field and Phase-field Crystal Models
Molecular Dynamics Simulation of Diffusion, Dislocation and Grain Boundary Migration in Austenitic Steels
Molecular Dynamics Simulations of Heterogeneous Nucleation from Undercooled Melt
MS-CRADLE: A Tool for Developing Corrosion Resistant HEAs for Molten Salt Technologies
Multi Cell Monte Carlo Method for Phase Prediction
Multiscale Modeling of Mass Transport in Transition Metal Carbides
Non-equilibrium Molecular Dynamics Studies of Shock-induced Phase Transitions
Nonequilibrium Nanoscale Patterns and Negative Effective Interface Energy: A Phase Field Approach
O-1 (Invited): Computational Simulation of Precipitation during Continuous Cooling of 6xxx Al-alloys
O-10: First-principles Study of Substitutional Solute Diffusion along a Screw Dislocation in fcc Ni
O-13: Kinetic Monte Carlo Simulations of Effect of Grain Boundary Variability on Forming Times of RRAM Conductive Filaments
O-16: Multi-phase-field Modeling and Simulations of Polycrystalline Microstructure with Grain Boundary Phase
O-17: Multi-phase-field Modeling for Interaction of Moving Dendritic Particles
O-19: Phase-field Simulation Study of Crystallization of Polymer Droplets on Surfaces
O-20: Phase-field Study on the Transformation of Lath Martensite in Steel
O-21: Phase Field Modeling of Grain Boundary Grooving and Migration due to Electric Field and Thermal Gradient
O-23: Predicting the Enthalpy of Hydrogen Dissolution in Niobium Using First Principles
O-24: Prediction of Permeability Tensor for Columnar Dendritic Structures: Phase-field and Lattice Boltzmann Simulations
O-25: Probing the Interactions Between Interstitial Hydrogen Atoms in Niobium Through Density Functional Theory Calculations
O-26: Reduction Kinetics Analysis of Fe2O3 in the Case of Carbon Precipitation
O-27: Role of Defects, Interfaces in FCC-BCC Massive Transformation in Iron Using Molecular Dynamics Simulation
O-28: Solute Partition at Solid-liquid Interface of Binary Alloy by Molecular Dynamics Simulation
O-29: Study of Drying during Straight Grate Process and Its Factors - Analysis with CFD
O-2: A Model Fusion Approach to Modeling Microstructure Development during Heat Treatment
O-30: Studying the Nb-H System Using Density Functional Theory Calculations
O-31: Surface Diffusion in Metallic Glasses Using Atomistic Simulations
O-32: Thermodynamic Stability and Kinetics of Nb3Ge, Nb3Al, and Nb3Ga A15 Phases
O-3: Atomistic Modeling of Austenite-ferrite Transformation Interface
O-5: Computational and Experimental Thermodynamics of Fe-Cr-Al-O Quaternary System
O-6: Computational Study of the Structure and Thermodynamics of GP Zones in Mg Alloys
O-8: Effect of Free Surface on Grain Growth by Monte Carlo Potts Model
Phase-field Lattice Boltzmann Simulations of Dendrite Growth with Melt Flow
Phase-field Model of Kirkendall Porosity Formation During Ti/Ni Interdiffusion to Form NiTi Microwires
Phase Field Modeling and Simulation Study of Multiferroic Magnetoelectric Composite Materials
Phase Stability, Chemo-mechanics and Microstructure Space in TiAlZrN Ultra-hard Nanocoatings
Phonons at High Pressure in FeTi
Prediction of Formable Apatites using Machine Learning and Density Functional Theory
Probing Solid-solid Interfacial Reactions in All-solid-state Batteries
Revisiting the Early Stages of Precipitation in Al-Cu Alloys
Simulating Precipitation of Detrimental Boron Nitrides in Micro-alloyed Steels Based on Experimental Elemental Distributions
State-dependent Force Constants for Anharmonicity
Structure and Properties of Ni-doped MoS2: Phase Diagrams, Raman Spectra, and Solid Lubrication
Temperature-dependent Kinetic Pathways for Jog-pair Nucleation in FCC Metals
The Anharmonic Origin of the Large Thermal Expansion of NaBr
The Evolution of Bicontinuous Structures by Interfacial and Bulk Diffusion
The Temperature Dependence of Electron-phonon Interactions in Vanadium
Theoretical Calculation of Atomic Size in a Solid Solution
Thermal Phenomena in Covalently Bonded Systems Modeled via Physically Informed Neural Network Potentials
Thermal Properties of Disordered Alloys from Density Functional Theory Calculations
Thermodynamic Assessment of Actinide Alloys: the Pu-U-Al-Fe-Ga-Ni System
Thermodynamics and Kinetics of Defects in Perovskite Oxide Superlattices
Thermodynamics and Kinetics of Electrochemical Solid/Liquid Interfaces: Role of the Solvent
Thermodynamics of Solids with Chemical, Magnetic and Displacive Degrees of Freedom
Thermodynamics, Structure, and the 3D Geometry of Bendable 2D Materials
Using Machine-learning Potentials for Free Energy Calculations of Multicomponent Alloys
Where do Thermodynamics and Transport Kinetics Meet?
{11-21} Twin Nucleation in HCP Rhenium from < c+a > Edge Dislocations

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