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Meeting MS&T24: Materials Science & Technology
Symposium Understanding High Entropy Materials via Data Science and Computational Approaches
Presentation Title Using Materials Informatics to Quantify Complex Correlations Linking Structure, Properties and Processing in High-Entropy Alloys
Author(s) Jeffrey M. Rickman
On-Site Speaker (Planned) Jeffrey M. Rickman
Abstract Scope I will describe the use of materials informatics to elucidate and quantify complex correlations linking the structure, properties and processing of high-entropy (HE) (or multi-principal element) alloys. Such alloys, typically comprising five or more elements, have attracted intense interest in recent years as, in many cases, these systems possess unexpected and superior mechanical (and other) properties relative to those of conventional alloys. However, the identification of promising HE alloys presents a daunting challenge given the associated vastness of the chemistry/composition space. In particular, I will describe a supervised learning strategy for the efficient screening of HE alloys that combines two complementary tools, namely: (1) a canonical-correlation analysis (CCA) and (2) a genetic algorithm (GA) with a CCA-inspired fitness function. The aim is to identify promising new alloys having high hardness values. Mechanical testing and microscopy were used to validate our predictions and to provide insight into associated strengthening mechanisms.

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

A First Principles High Throughput Screening Method for Corrosion Resistant High Entropy Materials
Analyzing, Understanding, and Guided Design of Solid Disordering by the Density of Atomistic States (DOAS)
Characterization of Thermal Sprayed Ultrahard Coatings for Stamping Die Surfaces from Refractory High Entropy Alloys Designed Using DFT Calculations
Contributions to Diffusion in Complex Materials Quantified with Machine Learning
Design Metastability in High-Entropy Alloys by Tailoring Unstable Fault Energies
Electronic-Structure-Guided Tailoring of Refractory High-Entropy Alloys for Extreme Environment
Electronic Descriptors for Dislocation Deformation Behavior and Intrinsic Ductility in bcc High-Entropy Alloys
Entropy for Energy: High-Entropy Materials for Energy Applications
Factors Affecting Calculated Properties of RHEAs Using Density Functional Theory
From BIG-Data to HOT-Properties of High-Entropy Carbides and Carbo-Nitrides
Grain Boundary Segregation-Driven Elemental Patterning Amplifies Chemical Short-Range Order in NiCoCr
Lattice Correspondence Analyses of Phase Transformations in a High Entropy Alloy
Machine Learning Design of Additively Manufacturable Tungsten-Based Refractory Multi Principle Element Alloys with Enhanced Strength at Extreme Temperatures
Modeling Distribution of Unstable Stacking Fault Energy in bcc Refractory High-Entropy Alloys and its Implication to Ductility Assessment
Predicting Intrinsic Ductility of Refractory High Entropy Alloys
Predictive Screening of Phase Stability in High-Entropy Borides
Screening High-Entropy Oxide Compositions Using Machine Learned Interatomic Potential
Spinel-Structured Precipitate Morphology in High-Entropy Mg0.2Ni0.2Co0.2Cu0.2Zn0.2O Epitaxial Films: Thermodynamic and Phase-Field Investigations
ULTERA: A Data Ecosystem for High Entropy Materials (HEMs)
Using Materials Informatics to Quantify Complex Correlations Linking Structure, Properties and Processing in High-Entropy Alloys
Utilizing Atomistic Calculations for Processing High-Value Magnetic Material Derived from FeNiMoW

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