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Meeting MS&T24: Materials Science & Technology
Symposium Understanding High Entropy Materials via Data Science and Computational Approaches
Presentation Title Predicting Intrinsic Ductility of Refractory High Entropy Alloys
Author(s) Michael C. Gao, Saro San, David E. Alman, Vishnu Raghuraman, Mike Widom
On-Site Speaker (Planned) Michael C. Gao
Abstract Scope Refractory high entropy alloys (RHEAs) hold great potentials for ultrahigh temperature applications beyond the current-state-of-the-art nickel-based superalloys. The wide mutual solubility among refractory metal elements in the body centered cubic (BCC) structure makes it feasible to form single-phase solid solution over large ranges of temperature and composition. While being mechanically strong, RHEAs often suffer from low tensile ductility at room temperature. In this talk, we first review experimental results on ductility versus strength for reported RHEAs. Next, we will present our modeling and simulation results based on various ductility criteria, including Pugh’s ratio, Cauchy pressure, D parameter (ratio of surface energy over unstable stacking fault energy), ζ parameter based on shear instability, and ab initio tension tests on a series of binary and ternary refractory alloys and RHEAs.

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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