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About this Symposium
Meeting 2021 TMS Annual Meeting & Exhibition
Symposium Computational Thermodynamics and Kinetics
Sponsorship TMS Materials Processing and Manufacturing Division
TMS: Chemistry and Physics of Materials Committee
TMS: Computational Materials Science and Engineering Committee
Organizer(s) Nana Ofori-Opoku, Canadian Nuclear Laboratories
Eva Zarkadoula, Oak Ridge National Laboratory
Enrique Martinez Saez, Clemson University
Vahid Attari, Texas A&M University
Jorge A. Munoz, University of Texas at El Paso
Scope Computational thermodynamics and kinetics (CTK) has long been a significant symposium at TMS. It has been used to highlight the advances in tools, techniques and our understanding across the spectrum of scales in materials science. In this, its 20th year, we continue this ongoing tradition. This year, we continue to welcome submissions related to novel developments and applications of CTK techniques to explore and understand new phenomena and materials. This symposium will cover topics that provide new insights into the properties of materials, expand our understanding of materials design, synthesis, processing, and optimization, or guide the discovery of fundamentally new materials. The materials science landscape has changed much in recent years. We also welcome submissions in the area of big data, data science and high throughput as it is applied to this evolving area in materials science and technology.

This year, topics of interest include but are not limited to:
- Computational models of phase equilibria, stability, 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.
- 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 thermodynamics and kinetic modeling approaches for materials discovery and design

Abstracts Due 07/20/2020
Proceedings Plan Planned:

A Computational and Experimental Study of Phonon Anharmonicity and Thermal Expansion of Cuprous Oxide
A Data-driven Approach to Long-Time Molecular Dynamics
A First-principles Analysis of the Temperature Dependence of Stacking Fault Energies in Mg and Ti
Anomalous Magnon-phonon Dynamics in Antiferromagnets
Application of CALPHAD-based Tools for Optimizing AM Microstructures and Properties
Atomistic Modeling of Carbon Atom Redistribution in the Fe-C Martensite
Competing and Collaborating Phase Transitions Studied within Cluster Variation Method
Contributions of Atom Vibrations to the Heat of Fusion of Germanium
Data-driven Discovery of Materials for Photocatalytic Energy Conversion
Defect Kinetics in Multi-component Oxides via Accelerated Molecular Dynamics
Dendritic Growth Prediction in Metal Additive Manufacturing with Physics-constrained Neural Networks
Density-based Thermodynamics of Microstructure Defects
Development of New Ab-initio Non-adiabatic Excited-state Molecular Dynamics Method in NWChem
Dislocation Formation Mechanism in Polycrystalline HCP Zr and Zr-2.5wt.%Nb Alloy
Elastic Interactions in Grain Boundary Phase Transformations
Extracting and Examining the Grain Boundary Diffusivity Tensor of Hydrogen in Nickel Using Atomistic Simulations
First-principles Investigation of the Phase Structures and Stabilities in Mg-Zn Alloys
First Principle Studies of Charged Point Defect in Phosphorene
First principles Study of Precipitation in Al-Cu, Al-Li and Al-Cu-Li Alloys
First Principles Thermodynamics of Fe-Cr-Mn Carbides in High-Mn Steels
Ga-Sn-Zn Alloys – Thermophysical Properties of Novel Liquid Metals
High-throughput Density-functional Theory Methods for Discovery of Actinide Materials
Hydrogen Diffusion and Trapping in Multiphase Materials: A Multiscale Model for Non-point Trapping
Influence of Interphase Boundary Anisotropy on the Formation of Lamellar Eutectic Solidification Patterns
Inhomogeneous Free Energies Beyond the Cahn-Hilliard Model: Interface Anisotropy and Equilibrium Patterning
Insights into Processes at Electrochemical Solid/Liquid Interfaces from Ab Initio Molecular Dynamics Simulations
Integrated Models for the Design of Precipitation Hardenable Mg and Al Alloys
Interplay between Chemical Interactions and Constituent Strain Energy during the Early Stages of Precipitations
Introductory Comments: Computational Thermodynamics and Kinetics
Kinetic Assessment of HCP Mg-Li-Al Alloys
Lattice Disorder and Amorphization in Oxygen-containing Immiscible Alloys
Lattice Dynamics of FeTi at Simultaneous High Temperature and High Pressure from First Principles
Martensitic Transformation in Superlattices of Two Non-transforming Materials
Modeling Delayed-onset Kinetics of Materials Used in Nuclear Power Applications Using Atomistic Simulations
Molecular Dynamics Modeling of Embrittlement in Irradiated Nickel-base Alloys
Negative Grüneisen Parameters in Nonmagnetic bcc-based Intermetallic FeTi at High Pressure
Phase stability and Atomic Diffusion in fcc Fe-Ni Alloys: Interplay between Magnetic and Chemical Degrees of Freedom
Phonons and Transition-induced Plasticity of bcc Refractory High-entropy Alloys from First Principles
Predicting Non-equilibrium Patterns Beyond Thermodynamic Concepts: Application to Radiation Induced Microstructures
Quantitative Inference of the Mobility Coefficient in the Cahn-Hilliard Equation from a Model Experiment
Quantitative Phase-field Modeling for Corrosion of Engine Materials at High Temperature
Stability and Phase Transition of Cristobalite in SiO2
The High Entropy Alloy Space is Not as Big as We Think It is
Thermodynamic Stability of the Light Elements Doping in Sm(Fe,Co)12 Compounds
Thermokinetics and Associated Microstructural Evolution of Laser Powder Bed Fused Additively Manufactured Ti6Al4V
Topological Transitions during Coarsening in Nanoporous Metals
Uncovering Atomistic Mechanisms of Crystallization Using Machine Learning
Understanding Phase Stability and Diffusion Kinetics in Structurally Unstable Phases from First-principles
Vacancy-mediated Phase Selection in High-entropy Alloys

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