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Meeting	MS&T24: Materials Science & Technology
Symposium	Understanding High Entropy Materials via Data Science and Computational Approaches
Presentation Title	Spinel-Structured Precipitate Morphology in High-Entropy Mg0.2Ni0.2Co0.2Cu0.2Zn0.2O Epitaxial Films: Thermodynamic and Phase-Field Investigations
Author(s)	Yueze Tan, Jacob T. Sivak, Saeed S. I. Almishal, Susan B. Sinnott, Jon-Paul Maria, Yanzhou Ji, Long-Qing Chen
On-Site Speaker (Planned)	Yueze Tan
Abstract Scope	High-entropy oxides (HEOs) with multiple equimolar cations can be stabilized at high temperatures by their large configurational entropy. At lower temperatures, change in average cation valence will create charged defects in HEOs, promoting further ordering or phase separation. In epitaxial Mg0.2Co0.2Ni0.2Cu0.2Zn0.2O films, nanoscale spinel-structured cuboidal precipitates have been observed, accompanied with changes in Co valence. To investigate the morphology evolution of these precipitates, we extended our phase-field model of simultaneous solid solution and stoichiometric phases, with parameters informed by density functional theory (DFT) calculations. Our simulations, along with thermodynamic analysis, reveal that interfacial anisotropy drives the cuboidal shape of observed precipitates. The size dependence of precipitate shapes has also been quantitatively investigated, with anisotropies from both elastic interactions and interfaces. Our work explains the chemical and geometric features of the Co3+-rich precipitates in epitaxial HEO films and provides guidance for controlling precipitate morphologies therein.

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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