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Meeting MS&T26: Materials Science & Technology
Symposium Progress in High Entropy Materials: Integrating Experiments, Computation, and Machine Learning
Presentation Title Accelerated Discovery of High Entropy High-Temperature Materials by Data-Driven Methodology
Author(s) Kun Wang
On-Site Speaker (Planned) Kun Wang
Abstract Scope Machine learning has shown strong promise for predicting phase formation and properties in complex materials, including high-entropy systems. However, its application to high-entropy materials for extreme environments, such as nuclear reactors and hypersonic vehicles, remains limited by data scarcity and inconsistent data quality. This presentation will highlight recent work from the presenter’s group on applying machine learning to predict single-phase formation and mechanical properties in high-entropy alloys. It will further discuss an integrated framework that combines high-throughput experiments with machine learning for the design of high-entropy ultra-high-temperature ceramics. Because the experiments are conducted under controlled and consistent conditions, high-throughput methods generate high-quality datasets for model training. Experimental validation is then used both to assess model accuracy and to generate new data, establishing an iterative closed-loop strategy that accelerates materials discovery and optimization.

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

A Computational Framework for BCC–B2 Precipitation Strengthening in High Entropy Alloys
Accelerated Discovery of High Entropy High-Temperature Materials by Data-Driven Methodology
Chemical Short-Range Order in Covalent High-Entropy Ceramics and Its Impact on Radiation Tolerance
Composition Design of Refractory High-Entropy Alloys with Machine Learning Models
Compositionally Complex Alloy Nanoparticles via Nanosecond Laser-Induced Dewetting
Compositionally complex (Hf,Zr,Nb,Ti)B2-LaB6 ceramics
Computational Investigation of Thermodynamic Stability in Novel High Entropy MAB Phases Based on the Cr₄AlB₄ Structure
Diffusion Modeling for Homogenization Design of Refractory High-Entropy Alloys
Elasticity and Electronic Structure of Ta-W Alloys
Electronic-Structure-Guided Design of Ductile Tungsten-Based Alloys for Fusion Applications
Energetics and Critical Stresses of Competing Deformation Mechanisms in Metastable Multicomponent Ti Alloys
Entropy, Zentropy and ZENN
From High-Entropy Ceramics to Compositionally Complex Ceramics and Beyond
High Entropy Ceramics: Promises and Problems
Lattice Distortion–Driven Transition from Screw to Edge Dislocation Glide Enhances High-Temperature Strength Retention in Refractory High-Entropy Alloys
Living and Jumping Around in Rough Potentials
Mechanistic Investigation Understanding of Alloying Effects on Catalytically Relevant Features and Subsequent ML Predictions of Adsorption Energies and Electronic Structure in FCC HEAs from DFT, ML and Monte Carlo Simulations
Mixing Ultrahigh Temperature Ceramics: The Role of Enthalpy and Entropy
Predicting Interstitial Elements in Refractory Complex Concentrated Alloys
Predictive Control of Defect Kinetics and Design Damage-Tolerant Concentrated Alloys
Probing Phase Stability in CrMoNbV and HfNbTiV Alloy Systems Using Atomistic Simulations
Rapid On-Demand Synthesis (RODS) of Metallic Structural Materials: An Essential Capability for HEAs
Supply Risk and Cost-Aware Multi-Objective Materials Discovery
Toward Predictive Design of High Entropy Spinels Through Local Structure
Transferability of Universal Machine Learning Interatomic Potentials to Vacancy and Dislocation Defects in Refractory Alloys
Understanding Oxygen Vacancies Energetic in Mg-O Based High Entropy Oxides from DFT
Wide-Temperature Superelasticity of a Zr–Ti–Cu–Ni-Al High-Entropy Alloy

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