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Meeting 2022 TMS Annual Meeting & Exhibition
Symposium Computational Thermodynamics and Kinetics
Presentation Title NOW ON-DEMAND ONLY - Predicting Phase Behavior in High Entropy and Chemically Complex Alloys
Author(s) James R. Morris, Louis J. Santodonato, Andreas Kulovits, German Samolyuk
On-Site Speaker (Planned) James R. Morris
Abstract Scope We discuss the ability to rapidly predict phase behavior of high entropy alloys and related compounds without utilizing (or fitting) experimental data. Of particular interest are heuristic approaches that provide prediction of single-phase compositions, approaches that tackle the thermodynamics from a more fundamental point of view, and simulation approaches that provide further insight. We review our own predictive framework for predicting single-phase materials, in the light of significantly increased experimental data, and in comparison with other approaches. We also discuss how chemical disorder can play a critical, non-entropic role in determining phase stability in refractory alloys.
Proceedings Inclusion? Planned:
Keywords Computational Materials Science & Engineering, High-Entropy Alloys, Phase Transformations

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

3D-reconstruction of Sectioning Nephograms Based on Simulated Results
A First-principles Analysis of the Temperature Dependence of Stacking Fault Energies and Cross-slip Barrier in Mg and Its Alloys
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
Bayesian Learning of Thermodynamic Integration and Numerical Convergence for Accurate Phase Diagrams
CALPHAD Modeling of Double Ordering
Capturing the Undercooling for Solidification of Inoculated FCC Metals
Compositional Patterning in Irradiated Polycrystalline Alloys
Computing Grain Boundary Diagrams
Data-driven Magnetic Materials Modeling; Advances in Classical Molecular Dynamics
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 Latent 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 Investigations of Corrosion Mechanisms of Lightweight Metals
High Performance Cahn-Hilliard Solver for Advanced Microstructure Modeling
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
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-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
NOW ON-DEMAND ONLY - CALPHAD-guided Grain Boundary Phase Diagrams and Opening Possibilities for Grain Boundary Engineering
NOW ON-DEMAND ONLY - Modeling Anharmonicity with Many-body Perturbation Theory and Machine Learning Potentials in Cu2O
NOW ON-DEMAND ONLY - Predicting Phase Behavior in High Entropy and Chemically Complex Alloys
NOW ON-DEMAND ONLY – Role of Alloying on Tunability of Martensitic Phase Transformation in Multi-principal Element Alloys
Nucleation of Grain Boundary Phases
O-11: Numerical Modelling of Powder Spreading, Meltpool Dynamics, and Grain Structure Evolution during Additive Manufacturing
O-12: Quantitative Electrochemical Phase-field Modeling for Corrosion of Engine Materials at High Temperature
O-13: Revisit the VEC Criterion with High-throughput Ab Initio Calculations: A Case Study with Al-Co-Cr-Fe-Ni System
O-14: Simulation of Steam Film Motion Process on the Surface of Zirconium Alloy Rod
O-15: Structural Ordering and Dynamics of Cu-Ag Chemically Heterogeneous Solid-liquid Interface
O-16: Ternary Phase Diagram Determination for Understanding and Modeling of the TCP Phase Formation in Ni-based Superalloys
O-17: The Electronic Structures of Anosovite with Different Components
O-18: Thermal Vibration Effects on Physical Gas Adsorption: Computational and Experimental Study
O-19: Thermodynamic Assessment of the SiO2-Y2O3 System
O-1: A CALPHAD Approach to Alloy Design for Printability and Performance When Additively Manufactured
O-4: Analysis of the Kinetic Process of Carbothermal Reduction of ZnFe2O4
O-6: Dehydrating MgO Surface to Improve Mg Corrosion Resistance: Insights From Atomistic Simulations
O-7: Identification of the Eutectic Composition in the Multicomponent Systems with the High Throughput CALPHAD Approach
O-8: First-principles Calculations and Thermodynamics Modeling of the Ca-Zn System
O-9: Formation of Grain Boundaries during Polycrystalline Solidification of hcp Alloys
Phase-field Model of Precipitation Processes with Spontaneous Coherency Loss
Phase-field Model of Solid Stoichiometric Compounds and Solution Phases
Phase Field Modelling of Microstructure Formation in Rapidly Solidified Steel
Phonon and Thermodynamic Properties of Defected-ThO2 and (U,Th)O2
Predicting the Energetics and Kinetics of Cr Atoms in Fe-Ni-Cr Alloys via Physics-based Machine Learning
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 Molten Pool Dynamics during Metallic Additive Manufacturing
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
Thermodynamic Database of Sm-Ti Binary System from First-principles Calculations
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 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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