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About this Abstract
Meeting 2026 TMS Annual Meeting & Exhibition
Symposium Thermodynamics and Kinetics of Alloys IV
Presentation Title Accurate simulations of crystalline and quasicrystalline alloys with machine learning interatomic potentials
Author(s) Shyue Ping Ong, Michael Widom, Sojung Koo, Hui Zheng, Lauren Fey, Irene Beyerlein
On-Site Speaker (Planned) Shyue Ping Ong
Abstract Scope Machine learning interatomic potentials (MLIPs) have emerged as a revolutionary new tool in simulations of materials. In particular, foundation potentials (FPs) with near universal coverage of the periodic table have broad applicable in simulations across complex chemistries. In this talk, I will provide a perspective on this application of MLIPs and FPs in the study of alloys. Beyond just direct simulations of complex alloys, I will demonstrate how MLIPs can provide accurate parameters for continuum scale models. I will also discuss the application of MLIPS in the study of quasicrystal alloys, focusing in particular on how FPs can be effectively finetuned to account for the unique local environments in quasicrystals.
Proceedings Inclusion? Planned:
Keywords Machine Learning, High-Entropy Alloys, Modeling and Simulation

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

A Comprehensive Ab Initio Description of Atomistic Diffusion in Complex Metallic Materials
A Data Science Approach to the Design of Compositionally Graded Alloys
Accurate simulations of crystalline and quasicrystalline alloys with machine learning interatomic potentials
Additive Manufacturing of Emerging Complex Alloys
Advances in CALPHAD Modeling of Thermodynamics and Other Properties
Alloy Phase Stability upon Electric Current Stressing
CALPHAD-assisted alloy design of high-strength high-damping steels
CALPHAD-informed Machine Learning Models for Materials Property Prediction
CALPHAD assessment of Fe-B-C ternary alloys: addressing boride formation and metatectic reactions via improved solid solution modeling
Comparing the Melting Entropy and Latent Heat of Binary Alloys and Their Components
Completely bypassing DFT calculations to predict vacancy formation energies via graph neural networks in FCC high entropy alloys
Compositionally complex alloy nanoparticles via Nanosecond Laser-Induced Dewetting
Computational Design of Austenitic TRIP Steels
Computational tools for high temperature materials properties via DFT, MD, and deep learning
Computing ternary liquid phase diagrams: Fe-Cu-Ni
Creep-induced elemental redistribution in alloys – A combined experimental and computational study
Design of a High Pressure Die Cast Twitch Aluminum Alloy
Designing Alloys for Multi-Extremes: A High Entropy Alloy Approach
Effect of Al and Ti Additions on Microstructures and Mechanical Properties of CoFeNi Medium Entropy Alloys
Effects of minor alloying elements and impurities on long range ordering in Ni-Cr based alloys
Enhancing Steel Metallurgy Through Thermomagnetic Processing: Impacts on Thermodynamics and Kinetics
Examples of assessments of reliability of experimental data of phase diagrams and diffusion coefficients
Experimental determination and thermodynamic assessment of the phase equilibria in the Co–Si binary system
Experimental Investigation of Phase Equilibria in Ce-Cr-Ni system
Exploring order-disorder relationships of the high entropy ultra-high temperature ceramic composition space (Ti,Zr,Hf,Nb,Ta)C1-x
From Classical to Diffuse Interface Nucleation Theory: Molecular Dynamics and Experimental Studies of Supercooled Cu47Zr47Al6 Metallic Liquids
Grain Boundary Phase-Like Transitions and Grain Boundary Phase Diagrams
Grain Boundary Susceptibility and Oxidation Behavior of Nuclear Structural Alloys in High-Temperature Aqueous Environments
High throughput validation of low-cost, high-strength Al-alloys for additive manufacturing via laser scanning strategies
Integrating high-throughput dual-anneal diffusion-multiple experiments with precipitation simulations to investigate interfacial energy and sequential precipitations in Fe-Cr-Mo
Integration of Large-Language Model and CALPHAD for Alloy Design Hypothesis Refinement
Invited: From Pure Elements to High-Entropy Alloys: A Computational Framework for Thermodynamic Alloy Design
Invited: Revisit the Ab Initio Lattice Stability of Cr with R2SCAN Exchange Correlation Function
Mapping the Thermodynamic Energy Landscape of High Entropy Materials through Specialized Database and Predictive Model
Microalloying Effects on the Mechanical Behavior of AlCrFeNi-Based Medium Entropy Alloys Optimized by Machine Learning
Modeling Alloy Thermodynamics for Systems with Large Lattice Distortion
Navigating the multidimensional alloy design space by integrating autonomous experiments, computation, and AI
New insights into an old problem: bcc screw dislocation glide at the atomic scale
Optimization of Electron Backscatter Diffraction Techniques for High-Resolution Phase Identification in Aluminum Alloys
Optimizing The Kinetic Properties of Materials Gradients
Phase Transformation Pathway in Additive Manufactured High-entropy Alloys
Physical Metallurgy of Fe–Cr–Al: Integrating Phase Stability, Precipitation Kinetics, and Oxidation Behavior
Physics-based Thermal Conductivity Model Compatible with Multi-component CALPHAD Assessment
Predicting Precipitation Kinetics in 347H Stainless Steel: Multiscale Simulations and Machine Learning
Predictive flux synthesis of buried intermetallics
Pressure-Induced Invar Behavior in Ferromagnetic Materials
Quantitative phase-field modeling of nonequilibrium microstructural evolution in rapid solidification
Real-Time Imaging and Correlative Microscopy to Probe Mechanisms of Solidification and Thermal Aging in Sn-Bi Solder Alloys
The CASM framework for thermodynamic potentials and kinetic transport coefficients in arbitrarily complex multicomponent alloys
The Impact of Phase Stability on Room Temperature Ductility in Refractory High Entropy Alloys
The rich thermodynamics and kinetics of Li alloys for the anodes of Li batteries
Thermal Gradient-Driven Grain Growth in Metallic Alloys
Thermodynamic-Guided Understanding of Microstructure and Properties in Low-Melting Alloys for Semiconductor Packaging
Thermodynamic analysis of Fe-Co-Ni alloys prepared by molten salt electro-deoxidation process
Thermodynamic analysis of Fe-Cr-Mn alloys prepared by molten salt electro-deoxidation process
Thermodynamic analysis of the preparation of Fe-Cr-Al alloys by molten salt electrolysis
Thermodynamic analysis of Ti-Al-Mo alloy prepared by molten salt electrodeoxidation process
Third-Generation Pandat Software: A High-Performance Materials Data Engine for ICME and AI
Vibrational Entropy of High Entropy Alloys
Which Calphad Database Should We Use? Strategic Selection for Materials Design in Additive Manufacturing
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