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Meeting

2021 TMS Annual Meeting & Exhibition

Symposium

Computational Thermodynamics and Kinetics

Presentation Title

Introductory Comments: Computational Thermodynamics and Kinetics

Author(s)

Nana Ofori-Opoku

On-Site Speaker (Planned)

Nana Ofori-Opoku

Abstract Scope

Introductory Comments

Proceedings Inclusion?

Planned:

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

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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 Gr�neisen 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

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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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