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Meeting MS&T24: Materials Science & Technology
Symposium Understanding High Entropy Materials via Data Science and Computational Approaches
Presentation Title A First Principles High Throughput Screening Method for Corrosion Resistant High Entropy Materials
Author(s) Nathan Smith, Chris Wolverton
On-Site Speaker (Planned) Nathan Smith
Abstract Scope High entropy materials (HEMs) offer the promise of highly tunable properties, yet the large phase space makes identification of promising alloys challenging. We are developing computational tools to understand and formulate predictive metrics for short-range order in HEMs and relate them to oxidation and corrosion resistance. We here present a high-throughput screening methodology to identify promising HEMs for structural applications with enhanced corrosion resistance based on the following: (i) We filter for single phase stability by exploring methods which utilize “low-order” materials data (binary and ternary alloys) and extrapolate to “high-order” HEM systems via simple heuristics and machine learning. (ii) We develop a qualitative descriptor of short-range order accounting for lattice strain derived from only three DFT computed energies. (iii) We compute dilute impurity binding energies to elucidate how short-range order impacts diffusivity and solubility of oxygen and vacancies.

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
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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